2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide

C39H62ClIN10O6S3 — CID 159769854

About 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide

2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide (PubChem CID 159769854) has the molecular formula C39H62ClIN10O6S3 and a molecular weight of 1025.55 g/mol. Its IUPAC name is 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide
• PubChem CID: 159769854
• Molecular Formula: C39H62ClIN10O6S3
• Molecular Weight: 1025.55 g/mol
• Exact Mass: 1024.27
• IUPAC Name: 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide
• SMILES: CSC1=NCCCN1.CSC1=NCCCN1C(=O)OC(C)(C)C.Cl.I.Nc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(NC2=NCCCN2)c1.S=C1NCCCN1
• InChI: InChI=1S/C12H15N3O2.C10H18N2O2S.C8H9NO2.C5H10N2S.C4H8N2S.ClH.HI/c16-11(17)8-9-3-1-4-10(7-9)15-12-13-5-2-6-14-12;1-10(2,3)14-9(13)12-7-5-6-11-8(12)15-4;9-7-3-1-2-6(4-7)5-8(10)11;1-8-5-6-3-2-4-7-5;7-4-5-2-1-3-6-4;;/h1,3-4,7H,2,5-6,8H2,(H,16,17)(H2,13,14,15);5-7H2,1-4H3;1-4H,5,9H2,(H,10,11);2-4H2,1H3,(H,6,7);1-3H2,(H2,5,6,7);2*1H
• InChIKey: SGHOWFAVLCEERN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 227.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide?

The IUPAC name of 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide (CID 159769854) is 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide.

What is the SMILES notation for 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide?

The canonical SMILES for 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide is CSC1=NCCCN1.CSC1=NCCCN1C(=O)OC(C)(C)C.Cl.I.Nc1cccc(CC(=O)O)c1.O=C(O)Cc1cccc(NC2=NCCCN2)c1.S=C1NCCCN1.

What is the InChIKey of 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide?

The InChIKey is SGHOWFAVLCEERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.C10H18N2O2S.C8H9NO2.C5H10N2S.C4H8N2S.ClH.HI/c16-11(17)8-9-3-1-4-10(7-9)15-12-13-5-2-6-14-12;1-10(2,3)14-9(13)12-7-5-6-11-8(12)15-4;9-7-3-1-2-6(4-7)5-8(10)11;1-8-5-6-3-2-4-7-5;7-4-5-2-1-3-6-4;;/h1,3-4,7H,2,5-6,8H2,(H,16,17)(H2,13,14,15);5-7H2,1-4H3;1-4H,5,9H2,(H,10,11);2-4H2,1H3,(H,6,7);1-3H2,(H2,5,6,7);2*1H.

What are the key properties of 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide?

2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide has a molecular weight of 1025.55 g/mol, XLogP of 5.91, 5 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminophenyl)acetic acid;tert-butyl 2-methylsulfanyl-5,6-dihydro-4H-pyrimidine-1-carboxylate;1,3-diazinane-2-thione;2-methylsulfanyl-1,4,5,6-tetrahydropyrimidine;2-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]acetic acid;hydrochloride;hydroiodide is sourced from PubChem (CID 159769854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).