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

C14H21N5O2 — CID 66283754

IUPAC7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2(CO)CCC(C)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H21N5O2/c1-9-3-5-14(8-20,6-4-9)16-11-7-12-17-18-13(21)19(12)10(2)15-11/h7,9,16,20H,3-6,8H2,1-2H3,(H,18,21)
InChIKeyUHYUBYYOILEWMW-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.08
Rot. Bonds3

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

7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283754) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283754
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NC2(CO)CCC(C)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C14H21N5O2/c1-9-3-5-14(8-20,6-4-9)16-11-7-12-17-18-13(21)19(12)10(2)15-11/h7,9,16,20H,3-6,8H2,1-2H3,(H,18,21)
InChIKeyUHYUBYYOILEWMW-UHFFFAOYSA-N
XLogP1.08
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283754) is 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NC2(CO)CCC(C)CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UHYUBYYOILEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-9-3-5-14(8-20,6-4-9)16-11-7-12-17-18-13(21)19(12)10(2)15-11/h7,9,16,20H,3-6,8H2,1-2H3,(H,18,21).
What are the key properties of 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 291.36 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).