N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide

C28H24ClN5O3S — CID 5097573

IUPACN-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
SMILESO=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O)NCc1ccccc1
InChIInChI=1S/C28H24ClN5O3S/c29-20-12-13-24-31-21(15-26(36)34(24)17-20)18-38-28-32-23-10-5-4-9-22(23)27(37)33(28)14-6-11-25(35)30-16-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,17H,6,11,14,16,18H2,(H,30,35)
InChIKeyDRVSZBNAOQEJSO-UHFFFAOYSA-N
MW546.05 g/mol
LogP4.45
Rot. Bonds9

About N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide

N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide (PubChem CID 5097573) has the molecular formula C28H24ClN5O3S and a molecular weight of 546.05 g/mol. Its IUPAC name is N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
PubChem CID5097573
Molecular FormulaC28H24ClN5O3S
Molecular Weight546.05 g/mol
Exact Mass545.13
IUPAC NameN-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
SMILESO=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O)NCc1ccccc1
InChIInChI=1S/C28H24ClN5O3S/c29-20-12-13-24-31-21(15-26(36)34(24)17-20)18-38-28-32-23-10-5-4-9-22(23)27(37)33(28)14-6-11-25(35)30-16-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,17H,6,11,14,16,18H2,(H,30,35)
InChIKeyDRVSZBNAOQEJSO-UHFFFAOYSA-N
XLogP4.45
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.05
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 46369907
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]butanamide
CID 5020048
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
CID 5097572
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
6-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)hexanamide
CID 5004765
3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 5056775
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 4828131
N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4128968
2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 3503287
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide?
The IUPAC name of N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide (CID 5097573) is N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide is O=C(CCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide?
The InChIKey is DRVSZBNAOQEJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3S/c29-20-12-13-24-31-21(15-26(36)34(24)17-20)18-38-28-32-23-10-5-4-9-22(23)27(37)33(28)14-6-11-25(35)30-16-19-7-2-1-3-8-19/h1-5,7-10,12-13,15,17H,6,11,14,16,18H2,(H,30,35).
What are the key properties of N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide?
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 546.05 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 5097573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).