2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol

C22H25N3O2 — CID 70963321

IUPAC2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCCCCOc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1
InChIInChI=1S/C22H25N3O2/c1-2-3-12-27-19-11-7-10-18(13-19)20-14-22(25-16-24-20)23-15-21(26)17-8-5-4-6-9-17/h4-11,13-14,16,21,26H,2-3,12,15H2,1H3,(H,23,24,25)
InChIKeyKOYCEPOUDWWETK-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.47
Rot. Bonds9

About 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol

2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 70963321) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID70963321
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
SMILESCCCCOc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1
InChIInChI=1S/C22H25N3O2/c1-2-3-12-27-19-11-7-10-18(13-19)20-14-22(25-16-24-20)23-15-21(26)17-8-5-4-6-9-17/h4-11,13-14,16,21,26H,2-3,12,15H2,1H3,(H,23,24,25)
InChIKeyKOYCEPOUDWWETK-UHFFFAOYSA-N
XLogP4.47
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(3-fluoro-5-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 163860499
2-[[6-[4-(dimethylamino)phenyl]pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963300
2-[[6-(ethylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80779514
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
1-phenyl-2-[[6-(4-propan-2-ylsulfanylphenyl)pyrimidin-4-yl]amino]ethanol
CID 70963319
5-[6-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]pyridine-2-carbonitrile
CID 70963258
(1R)-2-[[6-(2,4-dimethylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 143851560
2-[[6-(3-methyl-1,2-benzoxazol-6-yl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 70963269
2-[(6-methoxypyrimidin-4-yl)amino]-1-phenylethanol
CID 45242537
4-[6-[[(2S)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]benzenesulfonamide
CID 68992001
(1R)-1-phenyl-N'-[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]ethane-1,2-diamine;hydrochloride
CID 140584015
(1R)-N'-[6-(4-methoxyphenyl)pyrimidin-4-yl]-1-phenylethane-1,2-diamine
CID 51038074

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol (CID 70963321) is 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol is CCCCOc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1.
What is the InChIKey of 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is KOYCEPOUDWWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-3-12-27-19-11-7-10-18(13-19)20-14-22(25-16-24-20)23-15-21(26)17-8-5-4-6-9-17/h4-11,13-14,16,21,26H,2-3,12,15H2,1H3,(H,23,24,25).
What are the key properties of 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 363.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-butoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 70963321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).