(1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C19H28N4O2 — CID 75450738

IUPAC(1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OC1(C)CCC(C)(C)CC1
InChIInChI=1S/C19H28N4O2/c1-13-15(14(2)23-17(22-13)20-12-21-23)6-7-16(24)25-19(5)10-8-18(3,4)9-11-19/h12H,6-11H2,1-5H3
InChIKeyYTQCQSZVAOIATL-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.58
Rot. Bonds4

About (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

(1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 75450738) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name(1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID75450738
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2ncnn2c(C)c1CCC(=O)OC1(C)CCC(C)(C)CC1
InChIInChI=1S/C19H28N4O2/c1-13-15(14(2)23-17(22-13)20-12-21-23)6-7-16(24)25-19(5)10-8-18(3,4)9-11-19/h12H,6-11H2,1-5H3
InChIKeyYTQCQSZVAOIATL-UHFFFAOYSA-N
XLogP3.58
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 48861803
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153001
N-cyclohexyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20863538
(4-phenylphenyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 51109872
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-propan-2-ylpropanamide
CID 20863520
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-prop-2-enylpropanamide
CID 9404425
N-butyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 18106246
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119510463
N-(2-amino-2-methylpropyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide;hydrochloride
CID 119626416
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)propanamide
CID 20863517
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55479794

Frequently Asked Questions

What is the IUPAC name of (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 75450738) is (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2ncnn2c(C)c1CCC(=O)OC1(C)CCC(C)(C)CC1.
What is the InChIKey of (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is YTQCQSZVAOIATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-13-15(14(2)23-17(22-13)20-12-21-23)6-7-16(24)25-19(5)10-8-18(3,4)9-11-19/h12H,6-11H2,1-5H3.
What are the key properties of (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
(1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 344.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4,4-trimethylcyclohexyl) 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 75450738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).