4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide

C23H25N5O2 — CID 66762943

IUPAC4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)C4CCCCC4)c3)ncnc12
InChIInChI=1S/C23H25N5O2/c24-21(29)18-10-5-11-19-20(18)26-14-27-22(19)25-13-15-6-4-9-17(12-15)28-23(30)16-7-2-1-3-8-16/h4-6,9-12,14,16H,1-3,7-8,13H2,(H2,24,29)(H,28,30)(H,25,26,27)
InChIKeySHTJDUVIHHPLRU-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.86
Rot. Bonds6

About 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762943) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762943
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)C4CCCCC4)c3)ncnc12
InChIInChI=1S/C23H25N5O2/c24-21(29)18-10-5-11-19-20(18)26-14-27-22(19)25-13-15-6-4-9-17(12-15)28-23(30)16-7-2-1-3-8-16/h4-6,9-12,14,16H,1-3,7-8,13H2,(H2,24,29)(H,28,30)(H,25,26,27)
InChIKeySHTJDUVIHHPLRU-UHFFFAOYSA-N
XLogP3.86
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide (CID 66762943) is 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)C4CCCCC4)c3)ncnc12.
What is the InChIKey of 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is SHTJDUVIHHPLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c24-21(29)18-10-5-11-19-20(18)26-14-27-22(19)25-13-15-6-4-9-17(12-15)28-23(30)16-7-2-1-3-8-16/h4-6,9-12,14,16H,1-3,7-8,13H2,(H2,24,29)(H,28,30)(H,25,26,27).
What are the key properties of 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclohexanecarbonylamino)phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).