2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide

C39H46Cl2N6O7 — CID 162004108

IUPAC2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide
SMILESCCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(=O)O.CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O
InChIInChI=1S/C20H24ClN3O3.C19H22ClN3O4/c1-4-5-6-7-19-23-18(11-20(27)24(19)12-13(2)25)16-9-8-15(21)10-17(16)22-14(3)26;1-3-4-5-6-17-22-16(10-18(25)23(17)11-19(26)27)14-8-7-13(20)9-15(14)21-12(2)24/h8-11H,4-7,12H2,1-3H3,(H,22,26);7-10H,3-6,11H2,1-2H3,(H,21,24)(H,26,27)
InChIKeyYSPFINQELPXGTP-UHFFFAOYSA-N
MW781.74 g/mol
LogP7.18
Rot. Bonds16

About 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide

2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide (PubChem CID 162004108) has the molecular formula C39H46Cl2N6O7 and a molecular weight of 781.74 g/mol. Its IUPAC name is 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide
PubChem CID162004108
Molecular FormulaC39H46Cl2N6O7
Molecular Weight781.74 g/mol
Exact Mass780.28
IUPAC Name2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide
SMILESCCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(=O)O.CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O
InChIInChI=1S/C20H24ClN3O3.C19H22ClN3O4/c1-4-5-6-7-19-23-18(11-20(27)24(19)12-13(2)25)16-9-8-15(21)10-17(16)22-14(3)26;1-3-4-5-6-17-22-16(10-18(25)23(17)11-19(26)27)14-8-7-13(20)9-15(14)21-12(2)24/h8-11H,4-7,12H2,1-3H3,(H,22,26);7-10H,3-6,11H2,1-2H3,(H,21,24)(H,26,27)
InChIKeyYSPFINQELPXGTP-UHFFFAOYSA-N
XLogP7.18
TPSA182.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.74
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide (CID 162004108) is 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide is CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(=O)O.CCCCCc1nc(-c2ccc(Cl)cc2NC(C)=O)cc(=O)n1CC(C)=O.
What is the InChIKey of 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide?
The InChIKey is YSPFINQELPXGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3.C19H22ClN3O4/c1-4-5-6-7-19-23-18(11-20(27)24(19)12-13(2)25)16-9-8-15(21)10-17(16)22-14(3)26;1-3-4-5-6-17-22-16(10-18(25)23(17)11-19(26)27)14-8-7-13(20)9-15(14)21-12(2)24/h8-11H,4-7,12H2,1-3H3,(H,22,26);7-10H,3-6,11H2,1-2H3,(H,21,24)(H,26,27).
What are the key properties of 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide?
2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide has a molecular weight of 781.74 g/mol, XLogP of 7.18, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 162004108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).