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

C21H25N7O2 — CID 90971723

IUPAC[4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(C1CCC(N(c2ncccn2)n2nnc3ccccc32)CC1)N1CCOCC1
InChIInChI=1S/C21H25N7O2/c29-20(26-12-14-30-15-13-26)16-6-8-17(9-7-16)27(21-22-10-3-11-23-21)28-19-5-2-1-4-18(19)24-25-28/h1-5,10-11,16-17H,6-9,12-15H2
InChIKeyPLYBUPBWNCWYRL-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.91
Rot. Bonds4

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

[4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone (PubChem CID 90971723) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone
PubChem CID90971723
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name[4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone
SMILESO=C(C1CCC(N(c2ncccn2)n2nnc3ccccc32)CC1)N1CCOCC1
InChIInChI=1S/C21H25N7O2/c29-20(26-12-14-30-15-13-26)16-6-8-17(9-7-16)27(21-22-10-3-11-23-21)28-19-5-2-1-4-18(19)24-25-28/h1-5,10-11,16-17H,6-9,12-15H2
InChIKeyPLYBUPBWNCWYRL-UHFFFAOYSA-N
XLogP1.91
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone (CID 90971723) is [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone is O=C(C1CCC(N(c2ncccn2)n2nnc3ccccc32)CC1)N1CCOCC1.
What is the InChIKey of [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is PLYBUPBWNCWYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c29-20(26-12-14-30-15-13-26)16-6-8-17(9-7-16)27(21-22-10-3-11-23-21)28-19-5-2-1-4-18(19)24-25-28/h1-5,10-11,16-17H,6-9,12-15H2.
What are the key properties of [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone?
[4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 407.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzotriazol-1-yl(pyrimidin-2-yl)amino]cyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90971723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).