2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide

C23H26N4O3 — CID 58082372

IUPAC2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide
SMILESO=C(NC[C@@H](O)c1ccccc1)c1cccc2cnc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C23H26N4O3/c28-18-11-9-17(10-12-18)26-23-25-13-16-7-4-8-19(21(16)27-23)22(30)24-14-20(29)15-5-2-1-3-6-15/h1-8,13,17-18,20,28-29H,9-12,14H2,(H,24,30)(H,25,26,27)/t17?,18?,20-/m1/s1
InChIKeyDQTKJAUIEQUTQM-AFMYVXGZSA-N
MW406.49 g/mol
LogP2.81
Rot. Bonds6

About 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide

2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide (PubChem CID 58082372) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide
PubChem CID58082372
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide
SMILESO=C(NC[C@@H](O)c1ccccc1)c1cccc2cnc(NC3CCC(O)CC3)nc12
InChIInChI=1S/C23H26N4O3/c28-18-11-9-17(10-12-18)26-23-25-13-16-7-4-8-19(21(16)27-23)22(30)24-14-20(29)15-5-2-1-3-6-15/h1-8,13,17-18,20,28-29H,9-12,14H2,(H,24,30)(H,25,26,27)/t17?,18?,20-/m1/s1
InChIKeyDQTKJAUIEQUTQM-AFMYVXGZSA-N
XLogP2.81
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.81
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)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide?
The IUPAC name of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide (CID 58082372) is 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide.
What is the SMILES notation for 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide?
The canonical SMILES for 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide is O=C(NC[C@@H](O)c1ccccc1)c1cccc2cnc(NC3CCC(O)CC3)nc12.
What is the InChIKey of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide?
The InChIKey is DQTKJAUIEQUTQM-AFMYVXGZSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-18-11-9-17(10-12-18)26-23-25-13-16-7-4-8-19(21(16)27-23)22(30)24-14-20(29)15-5-2-1-3-6-15/h1-8,13,17-18,20,28-29H,9-12,14H2,(H,24,30)(H,25,26,27)/t17?,18?,20-/m1/s1.
What are the key properties of 2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide?
2-[(4-hydroxycyclohexyl)amino]-N-[(2S)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.81, 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)-2-hydroxy-2-phenylethyl]quinazoline-8-carboxamide is sourced from PubChem (CID 58082372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).