1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea

C17H22N4O3 — CID 154759643

IUPAC1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea
SMILESCOc1nc(C)cc(NC(=O)NC(CCCO)c2ccccc2)n1
InChIInChI=1S/C17H22N4O3/c1-12-11-15(21-17(18-12)24-2)20-16(23)19-14(9-6-10-22)13-7-4-3-5-8-13/h3-5,7-8,11,14,22H,6,9-10H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyZMBWTUVTYIXPNY-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.43
Rot. Bonds7

About 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea

1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea (PubChem CID 154759643) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea
PubChem CID154759643
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea
SMILESCOc1nc(C)cc(NC(=O)NC(CCCO)c2ccccc2)n1
InChIInChI=1S/C17H22N4O3/c1-12-11-15(21-17(18-12)24-2)20-16(23)19-14(9-6-10-22)13-7-4-3-5-8-13/h3-5,7-8,11,14,22H,6,9-10H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyZMBWTUVTYIXPNY-UHFFFAOYSA-N
XLogP2.43
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxy-3-methylphenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111453271
1-(4-hydroxy-1-phenylbutyl)-3-(3-methylphenyl)urea
CID 111450235
1-(4-hydroxy-1-phenylbutyl)-3-(5-methylthiophen-2-yl)urea
CID 111486785
1-(3,5-difluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111452920
1-(3-fluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111450262
1-(4-hydroxy-1-phenylbutyl)-3-(1-methyl-2-oxo-4-pyridinyl)urea
CID 126820410
1-(4-hydroxy-1-phenylbutyl)-3-(3-methyl-1,2-benzoxazol-6-yl)urea
CID 127267207
1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111475375
1-(2,4-difluorophenyl)-3-(4-hydroxy-1-phenylbutyl)urea
CID 111450259
4-[(8-methoxy-2-methylquinolin-4-yl)amino]-4-phenylbutan-1-ol
CID 133394349
1-[(1R)-3-hydroxy-1-phenylpropyl]-3-pyridin-2-ylurea
CID 111450280
1-(4-hydroxy-1-phenylbutyl)-3-[(4-methylphenyl)methyl]urea
CID 111450237

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea?
The IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea (CID 154759643) is 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea.
What is the SMILES notation for 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea?
The canonical SMILES for 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea is COc1nc(C)cc(NC(=O)NC(CCCO)c2ccccc2)n1.
What is the InChIKey of 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea?
The InChIKey is ZMBWTUVTYIXPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-12-11-15(21-17(18-12)24-2)20-16(23)19-14(9-6-10-22)13-7-4-3-5-8-13/h3-5,7-8,11,14,22H,6,9-10H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea?
1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea has a molecular weight of 330.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-phenylbutyl)-3-(2-methoxy-6-methylpyrimidin-4-yl)urea is sourced from PubChem (CID 154759643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).