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

C16H15FN4O4 — CID 54684212

IUPACN-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C1=O
InChIInChI=1S/C16H15FN4O4/c1-20-7-6-11-19-12(13(22)15(24)21(11)16(20)25)14(23)18-8-9-2-4-10(17)5-3-9/h2-5,22H,6-8H2,1H3,(H,18,23)
InChIKeyAJCYWAZGKZWSQE-UHFFFAOYSA-N
MW346.32 g/mol
LogP0.47
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide (PubChem CID 54684212) has the molecular formula C16H15FN4O4 and a molecular weight of 346.32 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide
PubChem CID54684212
Molecular FormulaC16H15FN4O4
Molecular Weight346.32 g/mol
Exact Mass346.11
IUPAC NameN-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C1=O
InChIInChI=1S/C16H15FN4O4/c1-20-7-6-11-19-12(13(22)15(24)21(11)16(20)25)14(23)18-8-9-2-4-10(17)5-3-9/h2-5,22H,6-8H2,1H3,(H,18,23)
InChIKeyAJCYWAZGKZWSQE-UHFFFAOYSA-N
XLogP0.47
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Bms-707035
CID 54682040
N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-methylpyrimidine-4-carboxamide
CID 135602046
N-Me-pyrimidone deriv., 24
CID 54677473
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-pyrimidine-4-carboxamide
CID 54677477
N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-morpholin-3-yl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677504
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)morpholine-4-carboxylate
CID 54677508
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-(4-methanesulfonyl-1-methylpiperazin-2-yl)-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677514
2-(4-acetyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677537
2-(4-benzoyl-1-methylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677544
2-(1,4-dimethylpiperazin-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677551
Tert-butyl 3-(4-{[(4-fluorophenyl)methyl]carbamoyl}-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-4-methylpiperazine-1-carboxylate
CID 54677553
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methyl-2-piperidyl)-6-oxo-pyrimidine-4-carboxamide
CID 54677580

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide (CID 54684212) is N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide is CN1CCc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
The InChIKey is AJCYWAZGKZWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O4/c1-20-7-6-11-19-12(13(22)15(24)21(11)16(20)25)14(23)18-8-9-2-4-10(17)5-3-9/h2-5,22H,6-8H2,1H3,(H,18,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide has a molecular weight of 346.32 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-7-methyl-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 54684212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).