6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

C21H24N4O3S — CID 55479417

IUPAC6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H24N4O3S/c1-23-15(12-18(26)24(2)21(23)28)13-29-20-22-17-11-7-6-10-16(17)19(27)25(20)14-8-4-3-5-9-14/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3
InChIKeyOXYTYEXFTDQYBI-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.59
Rot. Bonds4

About 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione

6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 55479417) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID55479417
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc(=O)n(C)c1=O
InChIInChI=1S/C21H24N4O3S/c1-23-15(12-18(26)24(2)21(23)28)13-29-20-22-17-11-7-6-10-16(17)19(27)25(20)14-8-4-3-5-9-14/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3
InChIKeyOXYTYEXFTDQYBI-UHFFFAOYSA-N
XLogP2.59
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
3-cyclohexyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155402
3-cyclopentyl-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130615
3-cyclopentyl-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 55997776
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1071921
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione (CID 55479417) is 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is OXYTYEXFTDQYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-23-15(12-18(26)24(2)21(23)28)13-29-20-22-17-11-7-6-10-16(17)19(27)25(20)14-8-4-3-5-9-14/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3.
What are the key properties of 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 412.52 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 55479417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).