[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone

C21H25N7O2 — CID 24823964

IUPAC[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1
InChIInChI=1S/C21H25N7O2/c29-20(27-11-13-30-14-12-27)15-5-7-16(8-6-15)23-21-22-10-9-19(24-21)28-18-4-2-1-3-17(18)25-26-28/h1-4,9-10,15-16H,5-8,11-14H2,(H,22,23,24)
InChIKeyUWYRBEMRLWEHSY-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.04
Rot. Bonds4

About [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone

[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone (PubChem CID 24823964) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone
PubChem CID24823964
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1
InChIInChI=1S/C21H25N7O2/c29-20(27-11-13-30-14-12-27)15-5-7-16(8-6-15)23-21-22-10-9-19(24-21)28-18-4-2-1-3-17(18)25-26-28/h1-4,9-10,15-16H,5-8,11-14H2,(H,22,23,24)
InChIKeyUWYRBEMRLWEHSY-UHFFFAOYSA-N
XLogP2.04
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone (CID 24823964) is [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone is O=C(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)N1CCOCC1.
What is the InChIKey of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is UWYRBEMRLWEHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c29-20(27-11-13-30-14-12-27)15-5-7-16(8-6-15)23-21-22-10-9-19(24-21)28-18-4-2-1-3-17(18)25-26-28/h1-4,9-10,15-16H,5-8,11-14H2,(H,22,23,24).
What are the key properties of [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone?
[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 407.48 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 24823964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).