4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide

C28H27ClN6O3 — CID 11226355

IUPAC4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide
SMILESCN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3ccncc3)c2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C28H27ClN6O3/c1-35(2)28-32-17-22(25(34-28)21-8-3-4-9-23(21)29)27(38)31-15-12-24(36)19-6-5-7-20(16-19)33-26(37)18-10-13-30-14-11-18/h3-11,13-14,16-17,24,36H,12,15H2,1-2H3,(H,31,38)(H,33,37)
InChIKeyRHSCTIRUGZVEGL-UHFFFAOYSA-N
MW531.02 g/mol
LogP4.36
Rot. Bonds9

About 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide

4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide (PubChem CID 11226355) has the molecular formula C28H27ClN6O3 and a molecular weight of 531.02 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide
PubChem CID11226355
Molecular FormulaC28H27ClN6O3
Molecular Weight531.02 g/mol
Exact Mass530.18
IUPAC Name4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide
SMILESCN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3ccncc3)c2)c(-c2ccccc2Cl)n1
InChIInChI=1S/C28H27ClN6O3/c1-35(2)28-32-17-22(25(34-28)21-8-3-4-9-23(21)29)27(38)31-15-12-24(36)19-6-5-7-20(16-19)33-26(37)18-10-13-30-14-11-18/h3-11,13-14,16-17,24,36H,12,15H2,1-2H3,(H,31,38)(H,33,37)
InChIKeyRHSCTIRUGZVEGL-UHFFFAOYSA-N
XLogP4.36
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.02
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide (CID 11226355) is 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide is CN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3ccncc3)c2)c(-c2ccccc2Cl)n1.
What is the InChIKey of 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide?
The InChIKey is RHSCTIRUGZVEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O3/c1-35(2)28-32-17-22(25(34-28)21-8-3-4-9-23(21)29)27(38)31-15-12-24(36)19-6-5-7-20(16-19)33-26(37)18-10-13-30-14-11-18/h3-11,13-14,16-17,24,36H,12,15H2,1-2H3,(H,31,38)(H,33,37).
What are the key properties of 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide?
4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide has a molecular weight of 531.02 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(dimethylamino)-N-[3-hydroxy-3-[3-(pyridine-4-carbonylamino)phenyl]propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 11226355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).