5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one

C25H16ClN5O2S — CID 163337481

IUPAC5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one
SMILESO=C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1c1ccccc1
InChIInChI=1S/C25H16ClN5O2S/c26-16-10-11-20-27-17(12-21(32)30(20)13-16)14-34-25-28-19-9-5-4-8-18(19)23-29-24(33)22(31(23)25)15-6-2-1-3-7-15/h1-13,22H,14H2
InChIKeyXPGDTSDBKYYNPQ-UHFFFAOYSA-N
MW485.96 g/mol
LogP4.61
Rot. Bonds3

About 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one

5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one (PubChem CID 163337481) has the molecular formula C25H16ClN5O2S and a molecular weight of 485.96 g/mol. Its IUPAC name is 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one.

Molecular Properties

Compound Name5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one
PubChem CID163337481
Molecular FormulaC25H16ClN5O2S
Molecular Weight485.96 g/mol
Exact Mass485.07
IUPAC Name5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one
SMILESO=C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1c1ccccc1
InChIInChI=1S/C25H16ClN5O2S/c26-16-10-11-20-27-17(12-21(32)30(20)13-16)14-34-25-28-19-9-5-4-8-18(19)23-29-24(33)22(31(23)25)15-6-2-1-3-7-15/h1-13,22H,14H2
InChIKeyXPGDTSDBKYYNPQ-UHFFFAOYSA-N
XLogP4.61
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one?
The IUPAC name of 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one (CID 163337481) is 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one.
What is the SMILES notation for 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one?
The canonical SMILES for 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one is O=C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1c1ccccc1.
What is the InChIKey of 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one?
The InChIKey is XPGDTSDBKYYNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN5O2S/c26-16-10-11-20-27-17(12-21(32)30(20)13-16)14-34-25-28-19-9-5-4-8-18(19)23-29-24(33)22(31(23)25)15-6-2-1-3-7-15/h1-13,22H,14H2.
What are the key properties of 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one?
5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one has a molecular weight of 485.96 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenyl-3H-imidazo[1,2-c]quinazolin-2-one is sourced from PubChem (CID 163337481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).