ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate

C23H26N4O3 — CID 69016838

IUPACethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(-c2ccc3nc(N)nc(NC4CCCCC4)c3c2)cc1O
InChIInChI=1S/C23H26N4O3/c1-2-30-22(29)17-10-8-15(13-20(17)28)14-9-11-19-18(12-14)21(27-23(24)26-19)25-16-6-4-3-5-7-16/h8-13,16,28H,2-7H2,1H3,(H3,24,25,26,27)
InChIKeyIOSWUEALYGUDQG-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.51
Rot. Bonds5

About ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate

ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate (PubChem CID 69016838) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate
PubChem CID69016838
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Nameethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate
SMILESCCOC(=O)c1ccc(-c2ccc3nc(N)nc(NC4CCCCC4)c3c2)cc1O
InChIInChI=1S/C23H26N4O3/c1-2-30-22(29)17-10-8-15(13-20(17)28)14-9-11-19-18(12-14)21(27-23(24)26-19)25-16-6-4-3-5-7-16/h8-13,16,28H,2-7H2,1H3,(H3,24,25,26,27)
InChIKeyIOSWUEALYGUDQG-UHFFFAOYSA-N
XLogP4.51
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 2-hydroxy-6-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]benzoate
CID 166635109
(2,4-Diaminoquinazolin-6-yl)methyl 2,5-dimethoxybenzoate
CID 487467
US11839613, Example 25
CID 135380302
US11839613, Example 304
CID 135380957
US11839613, Example 73
CID 135381392
US11839613, Example 83
CID 135381464
US11839613, Example 101
CID 135381475
US11839613, Example 231
CID 150125482
US11839613, Example 269
CID 150167247
US11839613, Example 174
CID 150505079
US11839613, Example 182
CID 150834523
US11839613, Example 211
CID 151395892

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate?
The IUPAC name of ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate (CID 69016838) is ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate.
What is the SMILES notation for ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate?
The canonical SMILES for ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate is CCOC(=O)c1ccc(-c2ccc3nc(N)nc(NC4CCCCC4)c3c2)cc1O.
What is the InChIKey of ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate?
The InChIKey is IOSWUEALYGUDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-30-22(29)17-10-8-15(13-20(17)28)14-9-11-19-18(12-14)21(27-23(24)26-19)25-16-6-4-3-5-7-16/h8-13,16,28H,2-7H2,1H3,(H3,24,25,26,27).
What are the key properties of ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate?
ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate has a molecular weight of 406.49 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-amino-4-(cyclohexylamino)quinazolin-6-yl]-2-hydroxybenzoate is sourced from PubChem (CID 69016838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).