N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide

C22H16FN3O4 — CID 90516061

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H16FN3O4/c23-16-7-5-14(6-8-16)18-12-20(27)26(13-25-18)10-9-24-21(28)17-11-15-3-1-2-4-19(15)30-22(17)29/h1-8,11-13H,9-10H2,(H,24,28)
InChIKeyPBALRJRPPXQADF-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.59
Rot. Bonds5

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide (PubChem CID 90516061) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
PubChem CID90516061
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H16FN3O4/c23-16-7-5-14(6-8-16)18-12-20(27)26(13-25-18)10-9-24-21(28)17-11-15-3-1-2-4-19(15)30-22(17)29/h1-8,11-13H,9-10H2,(H,24,28)
InChIKeyPBALRJRPPXQADF-UHFFFAOYSA-N
XLogP2.59
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-oxo-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]chromene-3-carboxamide
CID 90515535
N-[2-(4-cyclopropyl-6-oxopyrimidin-1-yl)ethyl]-2-oxochromene-3-carboxamide
CID 121119929
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-benzofuran-2-carboxamide
CID 90515898
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
CID 90516055
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 90516106
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516229
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
CID 90516273
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 16820327
3-(4-fluorophenyl)-N-[2-[(2-oxochromene-3-carbonyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083937
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 90516097
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethoxybenzamide
CID 90516111

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide (CID 90516061) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide is O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
The InChIKey is PBALRJRPPXQADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4/c23-16-7-5-14(6-8-16)18-12-20(27)26(13-25-18)10-9-24-21(28)17-11-15-3-1-2-4-19(15)30-22(17)29/h1-8,11-13H,9-10H2,(H,24,28).
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide has a molecular weight of 405.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 90516061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).