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

C22H19FN4O4 — CID 54684211

IUPAC7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)C(=O)N(Cc1ccccc1)CC2
InChIInChI=1S/C22H19FN4O4/c23-16-8-6-14(7-9-16)12-24-20(29)18-19(28)21(30)27-17(25-18)10-11-26(22(27)31)13-15-4-2-1-3-5-15/h1-9,28H,10-13H2,(H,24,29)
InChIKeyOMRKNNAYLVTDCQ-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.04
Rot. Bonds5

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

7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide (PubChem CID 54684211) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide
PubChem CID54684211
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)C(=O)N(Cc1ccccc1)CC2
InChIInChI=1S/C22H19FN4O4/c23-16-8-6-14(7-9-16)12-24-20(29)18-19(28)21(30)27-17(25-18)10-11-26(22(27)31)13-15-4-2-1-3-5-15/h1-9,28H,10-13H2,(H,24,29)
InChIKeyOMRKNNAYLVTDCQ-UHFFFAOYSA-N
XLogP2.04
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
2-[(2S,4S)-4-fluoro-1-methyl-pyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-pyrimidine-4-carboxamide
CID 54677623
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(1-methylpyrrolidin-2-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54678776
9-(dimethylamino)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682231

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
The IUPAC name of 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide (CID 54684211) is 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide is O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)C(=O)N(Cc1ccccc1)CC2.
What is the InChIKey of 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
The InChIKey is OMRKNNAYLVTDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4/c23-16-8-6-14(7-9-16)12-24-20(29)18-19(28)21(30)27-17(25-18)10-11-26(22(27)31)13-15-4-2-1-3-5-15/h1-9,28H,10-13H2,(H,24,29).
What are the key properties of 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide?
7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide has a molecular weight of 422.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4,6-dioxo-8,9-dihydropyrimido[1,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 54684211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).