[1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol

C21H19N7O2S — CID 67889363

IUPAC[1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol
SMILESCOc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1C
InChIInChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27)
InChIKeyKDHIRSJXSHFBMF-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.07
Rot. Bonds4

About [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol

[1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol (PubChem CID 67889363) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol
PubChem CID67889363
Molecular FormulaC21H19N7O2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name[1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol
SMILESCOc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1C
InChIInChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27)
InChIKeyKDHIRSJXSHFBMF-UHFFFAOYSA-N
XLogP3.07
TPSA137.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
The IUPAC name of [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol (CID 67889363) is [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol.
What is the SMILES notation for [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
The canonical SMILES for [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol is COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1C.
What is the InChIKey of [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
The InChIKey is KDHIRSJXSHFBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S/c1-10-5-12-13(26-21(23)27-18(12)22)7-15(10)28-16-8-17(30-2)11(9-29)6-14(16)25-19(28)20-24-3-4-31-20/h3-8,29H,9H2,1-2H3,(H4,22,23,26,27).
What are the key properties of [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
[1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol has a molecular weight of 433.50 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-diamino-6-methylquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol is sourced from PubChem (CID 67889363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).