4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine

C115H147BrFN19O13S5 — CID 162261579

About 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine

4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 162261579) has the molecular formula C115H147BrFN19O13S5 and a molecular weight of 2262.80 g/mol. Its IUPAC name is 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine
• PubChem CID: 162261579
• Molecular Formula: C115H147BrFN19O13S5
• Molecular Weight: 2262.80 g/mol
• Exact Mass: 2259.92
• IUPAC Name: 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine
• SMILES: C.C.C.CC(Cc1ccc(O)cc1)Nc1nc2ccccc2s1.CC(Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1.CC(N)Cc1ccc(O)cc1.CCOC(=O)CCCBr.CCOC(=O)CCCOc1ccc(CC(C)Nc2nc3ccccc3s2)cc1.Fc1nc2ccccc2s1.NC1=NCCCN1.O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1
• InChI: InChI=1S/C24H27N5O4S.C24H29N5O2S.C22H26N2O3S.C16H16N2OS.C9H13NO.C7H4FNS.C6H11BrO2.C4H9N3.3CH4/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24;1-17(27-24-28-20-6-2-3-7-21(20)32-24)16-18-9-11-19(12-10-18)31-15-4-8-22(30)29-23-25-13-5-14-26-23;1-3-26-21(25)9-6-14-27-18-12-10-17(11-13-18)15-16(2)23-22-24-19-7-4-5-8-20(19)28-22;1-11(10-12-6-8-13(19)9-7-12)17-16-18-14-4-2-3-5-15(14)20-16;1-7(10)6-8-2-4-9(11)5-3-8;8-7-9-5-3-1-2-4-6(5)10-7;1-2-9-6(8)4-3-5-7;5-4-6-2-1-3-7-4;;;/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30);2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,27,28)(H2,25,26,29,30);4-5,7-8,10-13,16H,3,6,9,14-15H2,1-2H3,(H,23,24);2-9,11,19H,10H2,1H3,(H,17,18);2-5,7,11H,6,10H2,1H3;1-4H;2-5H2,1H3;1-3H2,(H3,5,6,7);3*1H4
• InChIKey: ZZICAOPMBBTVLP-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 454.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 39
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2262.80
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine?

The IUPAC name of 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine (CID 162261579) is 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine.

What is the SMILES notation for 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine?

The canonical SMILES for 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine is C.C.C.CC(Cc1ccc(O)cc1)Nc1nc2ccccc2s1.CC(Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1.CC(N)Cc1ccc(O)cc1.CCOC(=O)CCCBr.CCOC(=O)CCCOc1ccc(CC(C)Nc2nc3ccccc3s2)cc1.Fc1nc2ccccc2s1.NC1=NCCCN1.O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1.

What is the InChIKey of 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine?

The InChIKey is ZZICAOPMBBTVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S.C24H29N5O2S.C22H26N2O3S.C16H16N2OS.C9H13NO.C7H4FNS.C6H11BrO2.C4H9N3.3CH4/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24;1-17(27-24-28-20-6-2-3-7-21(20)32-24)16-18-9-11-19(12-10-18)31-15-4-8-22(30)29-23-25-13-5-14-26-23;1-3-26-21(25)9-6-14-27-18-12-10-17(11-13-18)15-16(2)23-22-24-19-7-4-5-8-20(19)28-22;1-11(10-12-6-8-13(19)9-7-12)17-16-18-14-4-2-3-5-15(14)20-16;1-7(10)6-8-2-4-9(11)5-3-8;8-7-9-5-3-1-2-4-6(5)10-7;1-2-9-6(8)4-3-5-7;5-4-6-2-1-3-7-4;;;/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30);2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,27,28)(H2,25,26,29,30);4-5,7-8,10-13,16H,3,6,9,14-15H2,1-2H3,(H,23,24);2-9,11,19H,10H2,1H3,(H,17,18);2-5,7,11H,6,10H2,1H3;1-4H;2-5H2,1H3;1-3H2,(H3,5,6,7);3*1H4.

What are the key properties of 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine?

4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 2262.80 g/mol, XLogP of 22.74, 39 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminopropyl)phenol;2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenol;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide;ethyl 4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]butanoate;ethyl 4-bromobutanoate;2-fluoro-1,3-benzothiazole;methane;1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 162261579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).