7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C24H17Cl2N5OS — CID 3632467

IUPAC7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)nc2ccc(Cl)cn12
InChIInChI=1S/C24H17Cl2N5OS/c25-16-7-5-15(6-8-16)12-27-23-19-3-1-2-4-20(19)29-24(30-23)33-14-18-11-22(32)31-13-17(26)9-10-21(31)28-18/h1-11,13H,12,14H2,(H,27,29,30)
InChIKeyHZZFSHZSJKYDSK-UHFFFAOYSA-N
MW494.41 g/mol
LogP5.85
Rot. Bonds6

About 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 3632467) has the molecular formula C24H17Cl2N5OS and a molecular weight of 494.41 g/mol. Its IUPAC name is 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID3632467
Molecular FormulaC24H17Cl2N5OS
Molecular Weight494.41 g/mol
Exact Mass493.05
IUPAC Name7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)nc2ccc(Cl)cn12
InChIInChI=1S/C24H17Cl2N5OS/c25-16-7-5-15(6-8-16)12-27-23-19-3-1-2-4-20(19)29-24(30-23)33-14-18-11-22(32)31-13-17(26)9-10-21(31)28-18/h1-11,13H,12,14H2,(H,27,29,30)
InChIKeyHZZFSHZSJKYDSK-UHFFFAOYSA-N
XLogP5.85
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 3632467) is 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nc(NCc3ccc(Cl)cc3)c3ccccc3n2)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is HZZFSHZSJKYDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2N5OS/c25-16-7-5-15(6-8-16)12-27-23-19-3-1-2-4-20(19)29-24(30-23)33-14-18-11-22(32)31-13-17(26)9-10-21(31)28-18/h1-11,13H,12,14H2,(H,27,29,30).
What are the key properties of 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 494.41 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-[(4-chlorophenyl)methylamino]quinazolin-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 3632467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).