2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide

C20H28N4O3 — CID 58082378

IUPAC2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc2cnc(NC3CCC(O)CC3)nc2c1
InChIInChI=1S/C20H28N4O3/c1-12(2)18(11-25)23-19(27)13-3-4-14-10-21-20(24-17(14)9-13)22-15-5-7-16(26)8-6-15/h3-4,9-10,12,15-16,18,25-26H,5-8,11H2,1-2H3,(H,23,27)(H,21,22,24)/t15?,16?,18-/m1/s1
InChIKeyQBRFNIRTZJSJET-LEOMRAHMSA-N
MW372.47 g/mol
LogP2.09
Rot. Bonds6

About 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide

2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide (PubChem CID 58082378) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
PubChem CID58082378
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc2cnc(NC3CCC(O)CC3)nc2c1
InChIInChI=1S/C20H28N4O3/c1-12(2)18(11-25)23-19(27)13-3-4-14-10-21-20(24-17(14)9-13)22-15-5-7-16(26)8-6-15/h3-4,9-10,12,15-16,18,25-26H,5-8,11H2,1-2H3,(H,23,27)(H,21,22,24)/t15?,16?,18-/m1/s1
InChIKeyQBRFNIRTZJSJET-LEOMRAHMSA-N
XLogP2.09
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide (CID 58082378) is 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide is CC(C)[C@@H](CO)NC(=O)c1ccc2cnc(NC3CCC(O)CC3)nc2c1.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide?
The InChIKey is QBRFNIRTZJSJET-LEOMRAHMSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-12(2)18(11-25)23-19(27)13-3-4-14-10-21-20(24-17(14)9-13)22-15-5-7-16(26)8-6-15/h3-4,9-10,12,15-16,18,25-26H,5-8,11H2,1-2H3,(H,23,27)(H,21,22,24)/t15?,16?,18-/m1/s1.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide?
2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]quinazoline-7-carboxamide is sourced from PubChem (CID 58082378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).