4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol

C23H28N4O3 — CID 117090164

IUPAC4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc2nc(NC3CCC(O)CC3)nc(NCc3ccccc3)c2cc1OC
InChIInChI=1S/C23H28N4O3/c1-29-20-12-18-19(13-21(20)30-2)26-23(25-16-8-10-17(28)11-9-16)27-22(18)24-14-15-6-4-3-5-7-15/h3-7,12-13,16-17,28H,8-11,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyNWCKRQWQJVZQFY-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.97
Rot. Bonds7

About 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol

4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol (PubChem CID 117090164) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol
PubChem CID117090164
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol
SMILESCOc1cc2nc(NC3CCC(O)CC3)nc(NCc3ccccc3)c2cc1OC
InChIInChI=1S/C23H28N4O3/c1-29-20-12-18-19(13-21(20)30-2)26-23(25-16-8-10-17(28)11-9-16)27-22(18)24-14-15-6-4-3-5-7-15/h3-7,12-13,16-17,28H,8-11,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyNWCKRQWQJVZQFY-UHFFFAOYSA-N
XLogP3.97
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol (CID 117090164) is 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol is COc1cc2nc(NC3CCC(O)CC3)nc(NCc3ccccc3)c2cc1OC.
What is the InChIKey of 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is NWCKRQWQJVZQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-29-20-12-18-19(13-21(20)30-2)26-23(25-16-8-10-17(28)11-9-16)27-22(18)24-14-15-6-4-3-5-7-15/h3-7,12-13,16-17,28H,8-11,14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol?
4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 408.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 117090164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).