6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine

C20H16ClN7O2S — CID 67615348

IUPAC6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
InChIInChI=1S/C20H16ClN7O2S/c1-29-15-7-12-14(8-16(15)30-2)28(18(25-12)19-24-3-4-31-19)13-6-11-9(5-10(13)21)17(22)27-20(23)26-11/h3-8H,1-2H3,(H4,22,23,26,27)
InChIKeyKXPADQKFKCAVSF-UHFFFAOYSA-N
MW453.92 g/mol
LogP3.93
Rot. Bonds4

About 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine

6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine (PubChem CID 67615348) has the molecular formula C20H16ClN7O2S and a molecular weight of 453.92 g/mol. Its IUPAC name is 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine
PubChem CID67615348
Molecular FormulaC20H16ClN7O2S
Molecular Weight453.92 g/mol
Exact Mass453.08
IUPAC Name6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC
InChIInChI=1S/C20H16ClN7O2S/c1-29-15-7-12-14(8-16(15)30-2)28(18(25-12)19-24-3-4-31-19)13-6-11-9(5-10(13)21)17(22)27-20(23)26-11/h3-8H,1-2H3,(H4,22,23,26,27)
InChIKeyKXPADQKFKCAVSF-UHFFFAOYSA-N
XLogP3.93
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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CID 11726550
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CID 67889362
CID 67889363
CID 67889363
CID 67889368
CID 67889368
CID 21994635
CID 21994635
CID 21994700
CID 21994700
CID 21994751
CID 21994751
CID 21994801
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CID 21994812
CID 21994812

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine?
The IUPAC name of 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine (CID 67615348) is 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine?
The canonical SMILES for 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine is COc1cc2nc(-c3nccs3)n(-c3cc4nc(N)nc(N)c4cc3Cl)c2cc1OC.
What is the InChIKey of 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine?
The InChIKey is KXPADQKFKCAVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7O2S/c1-29-15-7-12-14(8-16(15)30-2)28(18(25-12)19-24-3-4-31-19)13-6-11-9(5-10(13)21)17(22)27-20(23)26-11/h3-8H,1-2H3,(H4,22,23,26,27).
What are the key properties of 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine?
6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine has a molecular weight of 453.92 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 67615348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).