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

C17H20ClN5O — CID 72718331

IUPAC1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCCC2)n1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H20ClN5O/c18-13-5-4-6-14(11-13)22-17(24)20-12-15-7-8-19-16(21-15)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10,12H2,(H2,20,22,24)
InChIKeyCKNPLVVSUOZRKF-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.44
Rot. Bonds4

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

1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea (PubChem CID 72718331) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
PubChem CID72718331
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
SMILESO=C(NCc1ccnc(N2CCCCC2)n1)Nc1cccc(Cl)c1
InChIInChI=1S/C17H20ClN5O/c18-13-5-4-6-14(11-13)22-17(24)20-12-15-7-8-19-16(21-15)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10,12H2,(H2,20,22,24)
InChIKeyCKNPLVVSUOZRKF-UHFFFAOYSA-N
XLogP3.44
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967155
1-(2-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967285
1-(2,6-difluorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122353062
1-(3-methylphenyl)-3-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]urea
CID 91967391
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
1-(3-chlorophenyl)-3-[(4-methoxy-6-piperidin-1-yl-1,3,5-triazin-2-yl)methyl]urea
CID 122253439
1-(2,3-dimethylphenyl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967166
1-(3-methylphenyl)-3-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]urea
CID 122352687
2-naphthalen-1-yl-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122353105
3-iodo-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353315
1-(4-chlorophenyl)-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]cyclopentane-1-carboxamide
CID 122351982
2,3,4-trifluoro-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122353165

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea (CID 72718331) is 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea is O=C(NCc1ccnc(N2CCCCC2)n1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?
The InChIKey is CKNPLVVSUOZRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-13-5-4-6-14(11-13)22-17(24)20-12-15-7-8-19-16(21-15)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10,12H2,(H2,20,22,24).
What are the key properties of 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea?
1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea has a molecular weight of 345.83 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]urea is sourced from PubChem (CID 72718331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).