7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H21N5O — CID 66284154

IUPAC7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCC(C)CC2C)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H21N5O/c1-8-4-5-11(9(2)6-8)16-12-7-13-17-18-14(20)19(13)10(3)15-12/h7-9,11,16H,4-6H2,1-3H3,(H,18,20)
InChIKeyFHBDAGBGOQVAKH-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.96
Rot. Bonds2

About 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284154) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284154
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2CCC(C)CC2C)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H21N5O/c1-8-4-5-11(9(2)6-8)16-12-7-13-17-18-14(20)19(13)10(3)15-12/h7-9,11,16H,4-6H2,1-3H3,(H,18,20)
InChIKeyFHBDAGBGOQVAKH-UHFFFAOYSA-N
XLogP1.96
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284154) is 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC2CCC(C)CC2C)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is FHBDAGBGOQVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-8-4-5-11(9(2)6-8)16-12-7-13-17-18-14(20)19(13)10(3)15-12/h7-9,11,16H,4-6H2,1-3H3,(H,18,20).
What are the key properties of 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 275.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethylcyclohexyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).