3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione

C23H13Cl2FN4O3 — CID 4046605

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H13Cl2FN4O3/c24-13-5-8-20-27-14(9-21(31)29(20)11-13)12-28-19-4-2-1-3-16(19)22(32)30(23(28)33)15-6-7-18(26)17(25)10-15/h1-11H,12H2
InChIKeyFRLJRNIKOMUQIR-UHFFFAOYSA-N
MW483.29 g/mol
LogP3.65
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione

3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione (PubChem CID 4046605) has the molecular formula C23H13Cl2FN4O3 and a molecular weight of 483.29 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione
PubChem CID4046605
Molecular FormulaC23H13Cl2FN4O3
Molecular Weight483.29 g/mol
Exact Mass482.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione
SMILESO=c1c2ccccc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H13Cl2FN4O3/c24-13-5-8-20-27-14(9-21(31)29(20)11-13)12-28-19-4-2-1-3-16(19)22(32)30(23(28)33)15-6-7-18(26)17(25)10-15/h1-11H,12H2
InChIKeyFRLJRNIKOMUQIR-UHFFFAOYSA-N
XLogP3.65
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)quinazoline-2,4-dione
CID 17159909
3-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17159912
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(9-oxoacridin-10-yl)acetate
CID 16612587
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581
2-(aminomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 115026649
3-(3-chlorophenyl)-1-[(2-chlorophenyl)methyl]quinazoline-2,4-dione
CID 17147919
2-[3-(3,4-dichlorophenyl)-2,4-dioxoquinazolin-1-yl]acetic acid
CID 14458947
7-chloro-2-[(3,4-dihydroxypyrrolidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 106672517
7-chloro-2-ethylpyrido[1,2-a]pyrimidin-4-one
CID 118544434
7-chloro-2-(2,3-dihydroindol-1-ylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 18087338
3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17147921
7-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 146082591

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione (CID 4046605) is 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione is O=c1c2ccccc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione?
The InChIKey is FRLJRNIKOMUQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FN4O3/c24-13-5-8-20-27-14(9-21(31)29(20)11-13)12-28-19-4-2-1-3-16(19)22(32)30(23(28)33)15-6-7-18(26)17(25)10-15/h1-11H,12H2.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione?
3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione has a molecular weight of 483.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 4046605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).