N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide

C16H14ClFN4O4 — CID 54702856

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide
SMILESCN1C(=O)CCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C16H14ClFN4O4/c1-21-11(23)4-5-22-15(26)13(24)12(20-16(21)22)14(25)19-7-8-2-3-10(18)9(17)6-8/h2-3,6,24H,4-5,7H2,1H3,(H,19,25)
InChIKeyNWWGAENKJNVOOV-UHFFFAOYSA-N
MW380.76 g/mol
LogP1.04
Rot. Bonds3

About N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54702856) has the molecular formula C16H14ClFN4O4 and a molecular weight of 380.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide
PubChem CID54702856
Molecular FormulaC16H14ClFN4O4
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide
SMILESCN1C(=O)CCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O
InChIInChI=1S/C16H14ClFN4O4/c1-21-11(23)4-5-22-15(26)13(24)12(20-16(21)22)14(25)19-7-8-2-3-10(18)9(17)6-8/h2-3,6,24H,4-5,7H2,1H3,(H,19,25)
InChIKeyNWWGAENKJNVOOV-UHFFFAOYSA-N
XLogP1.04
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide (CID 54702856) is N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide is CN1C(=O)CCn2c1nc(C(=O)NCc1ccc(F)c(Cl)c1)c(O)c2=O.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is NWWGAENKJNVOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O4/c1-21-11(23)4-5-22-15(26)13(24)12(20-16(21)22)14(25)19-7-8-2-3-10(18)9(17)6-8/h2-3,6,24H,4-5,7H2,1H3,(H,19,25).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 380.76 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-9-methyl-4,8-dioxo-6,7-dihydropyrimido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54702856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).