N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

C33H35FN6O5 — CID 123464185

IUPACN-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCC1COCCN1c1cc(N2CCN(C)CC2=O)c2nc(C(=O)NCc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C33H35FN6O5/c1-22-20-44-15-14-38(22)26-16-27(39-13-12-37(2)19-28(39)41)31-36-29(32(42)35-17-23-8-10-25(34)11-9-23)30(33(43)40(31)18-26)45-21-24-6-4-3-5-7-24/h3-11,16,18,22H,12-15,17,19-21H2,1-2H3,(H,35,42)
InChIKeyBGVGSMIJPQVLPE-UHFFFAOYSA-N
MW614.68 g/mol
LogP2.85
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (PubChem CID 123464185) has the molecular formula C33H35FN6O5 and a molecular weight of 614.68 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
PubChem CID123464185
Molecular FormulaC33H35FN6O5
Molecular Weight614.68 g/mol
Exact Mass614.27
IUPAC NameN-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
SMILESCC1COCCN1c1cc(N2CCN(C)CC2=O)c2nc(C(=O)NCc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1
InChIInChI=1S/C33H35FN6O5/c1-22-20-44-15-14-38(22)26-16-27(39-13-12-37(2)19-28(39)41)31-36-29(32(42)35-17-23-8-10-25(34)11-9-23)30(33(43)40(31)18-26)45-21-24-6-4-3-5-7-24/h3-11,16,18,22H,12-15,17,19-21H2,1-2H3,(H,35,42)
InChIKeyBGVGSMIJPQVLPE-UHFFFAOYSA-N
XLogP2.85
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(2S,4R)-4-(benzyloxy)-1-methylpiperidin-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide
CID 54677475
9-[(4-fluorophenyl)methoxy]-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54733276
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-[(4R)-1-methyl-4-phenylmethoxypiperidin-2-yl]-6-oxopyrimidine-4-carboxamide
CID 71593612
Benzyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxo-spiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylate
CID 54681965
9-(benzyloxymethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686288
9-(benzyloxymethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-methyl-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54686290
8-acetyl-9-(benzyloxymethyl)-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698261
N-[(4-fluorophenyl)methyl]-3-hydroxy-7-(3-methylmorpholin-4-yl)-4-oxo-9-(2-oxopiperazin-1-yl)pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66668101
N-[(4-fluorophenyl)methyl]-3-hydroxy-9-(4-methyl-2-oxo-piperazin-1-yl)-7-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 66668103
7,11-Methano-4H-pyrimido[1,2-a][1,5]diazocine-9(6H)-carboxylic acid, 2-[[[4-fluorophenyl)methyl]amino]carbonyl]-7,8,10,11-tetrahydro-3-hydroxy-4-oxo-, phenyl-methyl ester
CID 71589529
[2-[[(9,9-Dimethyl-4-oxo-3-phenylmethoxy-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]-5-fluorophenyl]phosphonic acid
CID 21069802
Benzyl hydrogen 2-((3-(benzyloxy)-9,9-dimethyl-4-oxo-4,6,7,9-tetrahydropyrimido[2,1-c][1,4]oxazine-2-carboxamido)methyl)-5-fluorophenylphosphonate
CID 21069939

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide (CID 123464185) is N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is CC1COCCN1c1cc(N2CCN(C)CC2=O)c2nc(C(=O)NCc3ccc(F)cc3)c(OCc3ccccc3)c(=O)n2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is BGVGSMIJPQVLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5/c1-22-20-44-15-14-38(22)26-16-27(39-13-12-37(2)19-28(39)41)31-36-29(32(42)35-17-23-8-10-25(34)11-9-23)30(33(43)40(31)18-26)45-21-24-6-4-3-5-7-24/h3-11,16,18,22H,12-15,17,19-21H2,1-2H3,(H,35,42).
What are the key properties of N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 614.68 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-7-(3-methylmorpholin-4-yl)-9-(4-methyl-2-oxopiperazin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 123464185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).