N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide

C28H41ClN4O2 — CID 3040081

IUPACN-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1nc(CC)c(-c2ccc(Cl)cc2)c(NC(=O)C(CCC)CCC)n1
InChIInChI=1S/C28H41ClN4O2/c1-6-11-20(12-7-2)26(34)31-25-24(19-15-17-22(29)18-16-19)23(10-5)30-28(32-25)33-27(35)21(13-8-3)14-9-4/h15-18,20-21H,6-14H2,1-5H3,(H2,30,31,32,33,34,35)
InChIKeyRGEWLKLRTWXPDT-UHFFFAOYSA-N
MW501.12 g/mol
LogP7.67
Rot. Bonds14

About N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide

N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide (PubChem CID 3040081) has the molecular formula C28H41ClN4O2 and a molecular weight of 501.12 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide
PubChem CID3040081
Molecular FormulaC28H41ClN4O2
Molecular Weight501.12 g/mol
Exact Mass500.29
IUPAC NameN-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide
SMILESCCCC(CCC)C(=O)Nc1nc(CC)c(-c2ccc(Cl)cc2)c(NC(=O)C(CCC)CCC)n1
InChIInChI=1S/C28H41ClN4O2/c1-6-11-20(12-7-2)26(34)31-25-24(19-15-17-22(29)18-16-19)23(10-5)30-28(32-25)33-27(35)21(13-8-3)14-9-4/h15-18,20-21H,6-14H2,1-5H3,(H2,30,31,32,33,34,35)
InChIKeyRGEWLKLRTWXPDT-UHFFFAOYSA-N
XLogP7.67
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.12
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimethamine
CID 4993
5-(4-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 134531
5-(4-Chlorophenyl)-6-(2-methylpropyl)pyrimidine-2,4-diamine
CID 23423608
N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutyramide
CID 11371386
N-(2,6-Diphenylpyrimidin-4-YL)-2-methylbutanamide
CID 11427528
N-(2,6-diphenylpyrimidin-4-yl)-3-methylbutyramide
CID 11739042
2-(4-{[2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
CID 74221424
5-((4-Chlorophenyl)methyl)-6-methylpyrimidine-2,4(1H,3H)-diimine
CID 134621
Pentanamide, N-(2,6-diphenyl-4-pyrimidinyl)-
CID 11404772
5-(4-Chloro-phenyl)-6-(3-phenyl-propyl)-pyrimidine-2,4-diamine
CID 11121319
2-Amino-5-[3-(4-chlorophenyl)-3-methyl-1-butenyl]-6-methyl-4-pyrimidinylamine
CID 16188230
2-(4-((2-(3-Chlorophenyl)-6-ethylpyrimidin-4-yl)amino)phenyl)acetamide
CID 90111742

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide (CID 3040081) is N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1nc(CC)c(-c2ccc(Cl)cc2)c(NC(=O)C(CCC)CCC)n1.
What is the InChIKey of N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide?
The InChIKey is RGEWLKLRTWXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN4O2/c1-6-11-20(12-7-2)26(34)31-25-24(19-15-17-22(29)18-16-19)23(10-5)30-28(32-25)33-27(35)21(13-8-3)14-9-4/h15-18,20-21H,6-14H2,1-5H3,(H2,30,31,32,33,34,35).
What are the key properties of N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide?
N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide has a molecular weight of 501.12 g/mol, XLogP of 7.67, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-6-ethyl-2-(2-propylpentanoylamino)pyrimidin-4-yl]-2-propylpentanamide is sourced from PubChem (CID 3040081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).