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

C20H16ClN7O2S — CID 67889362

IUPAC[1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol
SMILESCOc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1Cl
InChIInChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27)
InChIKeyATVFRKJIVAFJQN-UHFFFAOYSA-N
MW453.92 g/mol
LogP3.41
Rot. Bonds4

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

[1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol (PubChem CID 67889362) has the molecular formula C20H16ClN7O2S and a molecular weight of 453.92 g/mol. Its IUPAC name is [1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol.

Molecular Properties

Compound Name[1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol
PubChem CID67889362
Molecular FormulaC20H16ClN7O2S
Molecular Weight453.92 g/mol
Exact Mass453.08
IUPAC Name[1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol
SMILESCOc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1Cl
InChIInChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27)
InChIKeyATVFRKJIVAFJQN-UHFFFAOYSA-N
XLogP3.41
TPSA137.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.41
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-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
The IUPAC name of [1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol (CID 67889362) is [1-(2,4-diamino-6-chloroquinazolin-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-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
The canonical SMILES for [1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol is COc1cc2c(cc1CO)nc(-c1nccs1)n2-c1cc2nc(N)nc(N)c2cc1Cl.
What is the InChIKey of [1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
The InChIKey is ATVFRKJIVAFJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O2S/c1-30-16-7-15-13(4-9(16)8-29)25-18(19-24-2-3-31-19)28(15)14-6-12-10(5-11(14)21)17(22)27-20(23)26-12/h2-7,29H,8H2,1H3,(H4,22,23,26,27).
What are the key properties of [1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol?
[1-(2,4-diamino-6-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol has a molecular weight of 453.92 g/mol, XLogP of 3.41, 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-chloroquinazolin-7-yl)-6-methoxy-2-(1,3-thiazol-2-yl)benzimidazol-5-yl]methanol is sourced from PubChem (CID 67889362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).