3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one

C19H18N6OS — CID 87149698

IUPAC3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one
SMILESCc1cccc2nc(C(S)c3ncnc4nc[nH]c34)n(CC3CC3)c(=O)c12
InChIInChI=1S/C19H18N6OS/c1-10-3-2-4-12-13(10)19(26)25(7-11-5-6-11)18(24-12)16(27)14-15-17(22-8-20-14)23-9-21-15/h2-4,8-9,11,16,27H,5-7H2,1H3,(H,20,21,22,23)
InChIKeyQNQDWSCPLFLOCM-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.80
Rot. Bonds4

About 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one

3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one (PubChem CID 87149698) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one
PubChem CID87149698
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one
SMILESCc1cccc2nc(C(S)c3ncnc4nc[nH]c34)n(CC3CC3)c(=O)c12
InChIInChI=1S/C19H18N6OS/c1-10-3-2-4-12-13(10)19(26)25(7-11-5-6-11)18(24-12)16(27)14-15-17(22-8-20-14)23-9-21-15/h2-4,8-9,11,16,27H,5-7H2,1H3,(H,20,21,22,23)
InChIKeyQNQDWSCPLFLOCM-UHFFFAOYSA-N
XLogP2.80
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one (CID 87149698) is 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one is Cc1cccc2nc(C(S)c3ncnc4nc[nH]c34)n(CC3CC3)c(=O)c12.
What is the InChIKey of 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one?
The InChIKey is QNQDWSCPLFLOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-10-3-2-4-12-13(10)19(26)25(7-11-5-6-11)18(24-12)16(27)14-15-17(22-8-20-14)23-9-21-15/h2-4,8-9,11,16,27H,5-7H2,1H3,(H,20,21,22,23).
What are the key properties of 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one?
3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one has a molecular weight of 378.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5-methyl-2-[7H-purin-6-yl(sulfanyl)methyl]quinazolin-4-one is sourced from PubChem (CID 87149698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).