4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline

C23H24N4O4S — CID 10503809

IUPAC4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline
SMILESCOc1ccc(-c2nc(CSc3nccn3C)nc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-27-9-8-24-23(27)32-13-21-25-16-12-20(31-5)19(30-4)11-15(16)22(26-21)14-6-7-17(28-2)18(10-14)29-3/h6-12H,13H2,1-5H3
InChIKeyPYNCVLBIXXTJOO-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.36
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline

4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline (PubChem CID 10503809) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline
PubChem CID10503809
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline
SMILESCOc1ccc(-c2nc(CSc3nccn3C)nc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C23H24N4O4S/c1-27-9-8-24-23(27)32-13-21-25-16-12-20(31-5)19(30-4)11-15(16)22(26-21)14-6-7-17(28-2)18(10-14)29-3/h6-12H,13H2,1-5H3
InChIKeyPYNCVLBIXXTJOO-UHFFFAOYSA-N
XLogP4.36
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline (CID 10503809) is 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline is COc1ccc(-c2nc(CSc3nccn3C)nc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline?
The InChIKey is PYNCVLBIXXTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-27-9-8-24-23(27)32-13-21-25-16-12-20(31-5)19(30-4)11-15(16)22(26-21)14-6-7-17(28-2)18(10-14)29-3/h6-12H,13H2,1-5H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline?
4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline has a molecular weight of 452.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1-methylimidazol-2-yl)sulfanylmethyl]quinazoline is sourced from PubChem (CID 10503809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).