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

C21H18ClN5O3S — CID 3245871

IUPACN-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O
InChIInChI=1S/C21H18ClN5O3S/c1-13(28)23-8-9-26-20(30)16-4-2-3-5-17(16)25-21(26)31-12-15-10-19(29)27-11-14(22)6-7-18(27)24-15/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)
InChIKeyRVOVVVWXCRDRHS-UHFFFAOYSA-N
MW455.93 g/mol
LogP2.49
Rot. Bonds6

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

N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (PubChem CID 3245871) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
PubChem CID3245871
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O
InChIInChI=1S/C21H18ClN5O3S/c1-13(28)23-8-9-26-20(30)16-4-2-3-5-17(16)25-21(26)31-12-15-10-19(29)27-11-14(22)6-7-18(27)24-15/h2-7,10-11H,8-9,12H2,1H3,(H,23,28)
InChIKeyRVOVVVWXCRDRHS-UHFFFAOYSA-N
XLogP2.49
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
Bis-quinazolinone 5
CID 145996538
N-cyclohexyl-2-[(4-oxo-1H-quinazolin-2-yl)sulfanyl]acetamide
CID 135408823
4(3H)-Quinazolinone, 2-((4-methyl-1-piperazinyl)methyl)-
CID 135481900
2-[(3-methyl-4-oxo-2-quinazolinyl)thio]-N-phenylacetamide
CID 855776
2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-propylacetamide
CID 2434718
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-methylacetamide
CID 2994561
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5003069
2-(4-Hydroxyquinazolin-2-ylthio)-1-(4-methylpiperidyl)ethan-1-one
CID 135414573
2-{[4-(2-Ethylbutanoyl)piperazin-1-YL]methyl}-3H-quinazolin-4-one
CID 135429226
N,N-Diisopropyl-2-[(4-oxo-3H-quinazolin-2-YL)sulfanyl]acetamide
CID 135455066
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
CID 135519937

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide (CID 3245871) is N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O.
What is the InChIKey of N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
The InChIKey is RVOVVVWXCRDRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-13(28)23-8-9-26-20(30)16-4-2-3-5-17(16)25-21(26)31-12-15-10-19(29)27-11-14(22)6-7-18(27)24-15/h2-7,10-11H,8-9,12H2,1H3,(H,23,28).
What are the key properties of N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide?
N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide has a molecular weight of 455.93 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]ethyl]acetamide is sourced from PubChem (CID 3245871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).