2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

C22H20ClN5OS — CID 135886774

IUPAC2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCCc1nc(SCc2nc3c(C)cccc3c(=O)[nH]2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS/c1-3-16-18(13-7-9-14(23)10-8-13)20(24)28-22(25-16)30-11-17-26-19-12(2)5-4-6-15(19)21(29)27-17/h4-10H,3,11H2,1-2H3,(H2,24,25,28)(H,26,27,29)
InChIKeyQJJSMYPMRRTQRT-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.78
Rot. Bonds5

About 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one

2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135886774) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135886774
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC Name2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
SMILESCCc1nc(SCc2nc3c(C)cccc3c(=O)[nH]2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN5OS/c1-3-16-18(13-7-9-14(23)10-8-13)20(24)28-22(25-16)30-11-17-26-19-12(2)5-4-6-15(19)21(29)27-17/h4-10H,3,11H2,1-2H3,(H2,24,25,28)(H,26,27,29)
InChIKeyQJJSMYPMRRTQRT-UHFFFAOYSA-N
XLogP4.78
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one (CID 135886774) is 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is CCc1nc(SCc2nc3c(C)cccc3c(=O)[nH]2)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is QJJSMYPMRRTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-3-16-18(13-7-9-14(23)10-8-13)20(24)28-22(25-16)30-11-17-26-19-12(2)5-4-6-15(19)21(29)27-17/h4-10H,3,11H2,1-2H3,(H2,24,25,28)(H,26,27,29).
What are the key properties of 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one?
2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 437.96 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135886774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).