3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one

C25H26ClN5O3S — CID 5056775

IUPAC3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
SMILESCCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccc(N3CCOCC3)cc2c1=O
InChIInChI=1S/C25H26ClN5O3S/c1-2-3-8-30-24(33)20-14-19(29-9-11-34-12-10-29)5-6-21(20)28-25(30)35-16-18-13-23(32)31-15-17(26)4-7-22(31)27-18/h4-7,13-15H,2-3,8-12,16H2,1H3
InChIKeyMDHDAAKAWCZRHB-UHFFFAOYSA-N
MW512.04 g/mol
LogP3.99
Rot. Bonds7

About 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one

3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one (PubChem CID 5056775) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
PubChem CID5056775
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
SMILESCCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccc(N3CCOCC3)cc2c1=O
InChIInChI=1S/C25H26ClN5O3S/c1-2-3-8-30-24(33)20-14-19(29-9-11-34-12-10-29)5-6-21(20)28-25(30)35-16-18-13-23(32)31-15-17(26)4-7-22(31)27-18/h4-7,13-15H,2-3,8-12,16H2,1H3
InChIKeyMDHDAAKAWCZRHB-UHFFFAOYSA-N
XLogP3.99
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-butyl-2-(3-butyl-6-morpholin-4-yl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 22589719
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
2-[(2-chlorophenyl)methylsulfanyl]-6-morpholin-4-yl-3-(2-phenylethyl)quinazolin-4-one
CID 4299251
3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one
CID 4103886
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
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 29154591
7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55496964
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-6-morpholin-4-ylquinazolin-4-one
CID 4109718
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216932
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The IUPAC name of 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one (CID 5056775) is 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one.
What is the SMILES notation for 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The canonical SMILES for 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one is CCCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccc(N3CCOCC3)cc2c1=O.
What is the InChIKey of 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
The InChIKey is MDHDAAKAWCZRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-2-3-8-30-24(33)20-14-19(29-9-11-34-12-10-29)5-6-21(20)28-25(30)35-16-18-13-23(32)31-15-17(26)4-7-22(31)27-18/h4-7,13-15H,2-3,8-12,16H2,1H3.
What are the key properties of 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one?
3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one has a molecular weight of 512.04 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-6-morpholin-4-ylquinazolin-4-one is sourced from PubChem (CID 5056775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).