1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

C18H23N5O — CID 91966659

IUPAC1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCc2nccc(N3CCCCC3)n2)c1
InChIInChI=1S/C18H23N5O/c1-14-6-5-7-15(12-14)21-18(24)20-13-16-19-9-8-17(22-16)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,21,24)
InChIKeyRUXHZPRBNUZFNI-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.10
Rot. Bonds4

About 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea

1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (PubChem CID 91966659) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
PubChem CID91966659
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
SMILESCc1cccc(NC(=O)NCc2nccc(N3CCCCC3)n2)c1
InChIInChI=1S/C18H23N5O/c1-14-6-5-7-15(12-14)21-18(24)20-13-16-19-9-8-17(22-16)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,21,24)
InChIKeyRUXHZPRBNUZFNI-UHFFFAOYSA-N
XLogP3.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
1-(2,4-dimethylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966673
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
1-(4-tert-butylphenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122317628
1-(1,3-benzodioxol-5-yl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966664
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966542
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966682
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylphenyl)urea
CID 122254472
1-(3-methylphenyl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352687
2-[(3-methylphenyl)carbamoylamino]-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 55963988
N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]propanamide
CID 121137119
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 91966662

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea (CID 91966659) is 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is Cc1cccc(NC(=O)NCc2nccc(N3CCCCC3)n2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
The InChIKey is RUXHZPRBNUZFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-6-5-7-15(12-14)21-18(24)20-13-16-19-9-8-17(22-16)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11,13H2,1H3,(H2,20,21,24).
What are the key properties of 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea?
1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea has a molecular weight of 325.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea is sourced from PubChem (CID 91966659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).