4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine

C21H27N7O — CID 66696899

IUPAC4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
SMILESc1ccc2c(c1)nnn2-c1ccnc(NC2CCC(CN3CCOCC3)CC2)n1
InChIInChI=1S/C21H27N7O/c1-2-4-19-18(3-1)25-26-28(19)20-9-10-22-21(24-20)23-17-7-5-16(6-8-17)15-27-11-13-29-14-12-27/h1-4,9-10,16-17H,5-8,11-15H2,(H,22,23,24)
InChIKeyHPMRUHQNZVYUCA-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.51
Rot. Bonds5

About 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine

4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine (PubChem CID 66696899) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
PubChem CID66696899
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
SMILESc1ccc2c(c1)nnn2-c1ccnc(NC2CCC(CN3CCOCC3)CC2)n1
InChIInChI=1S/C21H27N7O/c1-2-4-19-18(3-1)25-26-28(19)20-9-10-22-21(24-20)23-17-7-5-16(6-8-17)15-27-11-13-29-14-12-27/h1-4,9-10,16-17H,5-8,11-15H2,(H,22,23,24)
InChIKeyHPMRUHQNZVYUCA-UHFFFAOYSA-N
XLogP2.51
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
CID 66696890
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 59718950
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
CID 24823664
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 24823662
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]benzotriazole
CID 59718933
(1S)-2-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 68872202
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 59718952
4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
CID 89276651
4-N-[4-(benzimidazol-1-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 146244080
N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
CID 159438353
4-(benzotriazol-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 59718934

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine (CID 66696899) is 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine is c1ccc2c(c1)nnn2-c1ccnc(NC2CCC(CN3CCOCC3)CC2)n1.
What is the InChIKey of 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine?
The InChIKey is HPMRUHQNZVYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-2-4-19-18(3-1)25-26-28(19)20-9-10-22-21(24-20)23-17-7-5-16(6-8-17)15-27-11-13-29-14-12-27/h1-4,9-10,16-17H,5-8,11-15H2,(H,22,23,24).
What are the key properties of 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine?
4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine has a molecular weight of 393.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 66696899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).