3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol

C20H22N6O — CID 67889360

IUPAC3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
SMILESCc1cc2nc(-c3ccc4c(N)nc(N)nc4c3)n(CCCO)c2cc1C
InChIInChI=1S/C20H22N6O/c1-11-8-16-17(9-12(11)2)26(6-3-7-27)19(23-16)13-4-5-14-15(10-13)24-20(22)25-18(14)21/h4-5,8-10,27H,3,6-7H2,1-2H3,(H4,21,22,24,25)
InChIKeyKDNYRYCRFHVZNX-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.81
Rot. Bonds4

About 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol

3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol (PubChem CID 67889360) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
PubChem CID67889360
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
SMILESCc1cc2nc(-c3ccc4c(N)nc(N)nc4c3)n(CCCO)c2cc1C
InChIInChI=1S/C20H22N6O/c1-11-8-16-17(9-12(11)2)26(6-3-7-27)19(23-16)13-4-5-14-15(10-13)24-20(22)25-18(14)21/h4-5,8-10,27H,3,6-7H2,1-2H3,(H4,21,22,24,25)
InChIKeyKDNYRYCRFHVZNX-UHFFFAOYSA-N
XLogP2.81
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol?
The IUPAC name of 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol (CID 67889360) is 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol is Cc1cc2nc(-c3ccc4c(N)nc(N)nc4c3)n(CCCO)c2cc1C.
What is the InChIKey of 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol?
The InChIKey is KDNYRYCRFHVZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-11-8-16-17(9-12(11)2)26(6-3-7-27)19(23-16)13-4-5-14-15(10-13)24-20(22)25-18(14)21/h4-5,8-10,27H,3,6-7H2,1-2H3,(H4,21,22,24,25).
What are the key properties of 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol?
3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol has a molecular weight of 362.44 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-diaminoquinazolin-7-yl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol is sourced from PubChem (CID 67889360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).