2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C19H16F3N5O3 — CID 137209711

IUPAC2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=C(c1cc(=O)[nH]cn1)N1CCCC1c1nc2ccccc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)9-27-16(25-12-5-2-1-4-11(12)17(27)29)14-6-3-7-26(14)18(30)13-8-15(28)24-10-23-13/h1-2,4-5,8,10,14H,3,6-7,9H2,(H,23,24,28)
InChIKeyQXEUWEVUGKREOL-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.02
Rot. Bonds3

About 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one

2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 137209711) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID137209711
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC Name2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESO=C(c1cc(=O)[nH]cn1)N1CCCC1c1nc2ccccc2c(=O)n1CC(F)(F)F
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)9-27-16(25-12-5-2-1-4-11(12)17(27)29)14-6-3-7-26(14)18(30)13-8-15(28)24-10-23-13/h1-2,4-5,8,10,14H,3,6-7,9H2,(H,23,24,28)
InChIKeyQXEUWEVUGKREOL-UHFFFAOYSA-N
XLogP2.02
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[2-[4-oxo-3-(2,2,2-trifluoroethyl)quinazolin-2-yl]pyrrolidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 126950447
2-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950468
2-(1-pyrimidin-2-ylpyrrolidin-2-yl)-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950467
3-(2-hydroxyethyl)-2-[1-(pyrimidine-2-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950746
2-[1-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950650
2-[1-(1-methyl-6-oxopyrimidin-4-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950671
2-[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950471
2-[1-[(3-methylpyrazin-2-yl)methyl]pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 126950547
2-[1-(1H-imidazole-5-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126951142
3-(2-methoxyethyl)-2-[1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126951110
3-(2,2-difluoroethyl)-2-[1-(1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]quinazolin-4-one
CID 126950114
2-[1-(1H-indole-6-carbonyl)pyrrolidin-2-yl]-3-(2-methoxyethyl)quinazolin-4-one
CID 126951131

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 137209711) is 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is O=C(c1cc(=O)[nH]cn1)N1CCCC1c1nc2ccccc2c(=O)n1CC(F)(F)F.
What is the InChIKey of 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is QXEUWEVUGKREOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)9-27-16(25-12-5-2-1-4-11(12)17(27)29)14-6-3-7-26(14)18(30)13-8-15(28)24-10-23-13/h1-2,4-5,8,10,14H,3,6-7,9H2,(H,23,24,28).
What are the key properties of 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 419.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-oxo-1H-pyrimidine-4-carbonyl)pyrrolidin-2-yl]-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 137209711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).