N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide

C25H27ClN4O3 — CID 142008206

IUPACN-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide
SMILESCCCCCCC(=O)C(=O)Nc1ccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C)cc1
InChIInChI=1S/C25H27ClN4O3/c1-3-4-5-6-7-21(31)24(33)27-19-12-8-17(9-13-19)22-16(2)23(32)30-25(29-22)28-20-14-10-18(26)11-15-20/h8-15H,3-7H2,1-2H3,(H,27,33)(H2,28,29,30,32)
InChIKeyFHLQEIVLOIUXSL-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.62
Rot. Bonds10

About N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide

N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide (PubChem CID 142008206) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide
PubChem CID142008206
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC NameN-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide
SMILESCCCCCCC(=O)C(=O)Nc1ccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C)cc1
InChIInChI=1S/C25H27ClN4O3/c1-3-4-5-6-7-21(31)24(33)27-19-12-8-17(9-13-19)22-16(2)23(32)30-25(29-22)28-20-14-10-18(26)11-15-20/h8-15H,3-7H2,1-2H3,(H,27,33)(H2,28,29,30,32)
InChIKeyFHLQEIVLOIUXSL-UHFFFAOYSA-N
XLogP5.62
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide?
The IUPAC name of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide (CID 142008206) is N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide.
What is the SMILES notation for N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide?
The canonical SMILES for N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide is CCCCCCC(=O)C(=O)Nc1ccc(-c2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c2C)cc1.
What is the InChIKey of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide?
The InChIKey is FHLQEIVLOIUXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-3-4-5-6-7-21(31)24(33)27-19-12-8-17(9-13-19)22-16(2)23(32)30-25(29-22)28-20-14-10-18(26)11-15-20/h8-15H,3-7H2,1-2H3,(H,27,33)(H2,28,29,30,32).
What are the key properties of N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide?
N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide has a molecular weight of 466.97 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloroanilino)-5-methyl-6-oxo-1H-pyrimidin-4-yl]phenyl]-2-oxooctanamide is sourced from PubChem (CID 142008206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).