N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

C25H31N5O3 — CID 46208696

IUPACN-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(CCC1CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C25H31N5O3/c1-29(15-12-18-10-11-18)23(32)25(13-6-3-7-14-25)33-17-20-16-21(31)30-24(26-20)27-22(28-30)19-8-4-2-5-9-19/h2,4-5,8-9,16,18H,3,6-7,10-15,17H2,1H3,(H,26,27,28)
InChIKeyWPGRFSUKYDSSTH-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.56
Rot. Bonds8

About N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide

N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (PubChem CID 46208696) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
PubChem CID46208696
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC NameN-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
SMILESCN(CCC1CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C25H31N5O3/c1-29(15-12-18-10-11-18)23(32)25(13-6-3-7-14-25)33-17-20-16-21(31)30-24(26-20)27-22(28-30)19-8-4-2-5-9-19/h2,4-5,8-9,16,18H,3,6-7,10-15,17H2,1H3,(H,26,27,28)
InChIKeyWPGRFSUKYDSSTH-UHFFFAOYSA-N
XLogP3.56
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-5-[[1-(piperidine-1-carbonyl)cyclohexyl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448006
N-benzyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46209376
N-(1-ethynylcyclohexyl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 58448031
N-(2,5-dimethylpyrazol-3-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46207684
N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46208923
N-[[1-(3-methoxyphenyl)cyclopropyl]methyl]-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide
CID 46209034
N-[[1-(2-chlorophenyl)cyclopropyl]methyl]-1-[(2-cyclohexa-2,4-dien-1-yl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-N-methylcyclohexane-1-carboxamide
CID 70890435
2-phenyl-5-(propan-2-yloxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 123839776
2-phenyl-5-[(1-prop-1-en-2-ylpiperidin-4-yl)oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448317
3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide
CID 91129872
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448324
N-[4-[4-[(2E)-5-cyclopropyl-3-[ethyl(methyl)amino]hexa-2,5-dienoyl]-4-[(5-oxo-8-phenyl-2,7,9-triazabicyclo[4.3.1]deca-1,3,6(10),8-tetraen-3-yl)methoxy]cyclohexyl]cyclohexyl]-10-ethynyl-4-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]-10-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexanecarbonyl]amino]spiro[5.5]undecane-4-carboxamide
CID 136500287

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide (CID 46208696) is N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is CN(CCC1CC1)C(=O)C1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
The InChIKey is WPGRFSUKYDSSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-29(15-12-18-10-11-18)23(32)25(13-6-3-7-14-25)33-17-20-16-21(31)30-24(26-20)27-22(28-30)19-8-4-2-5-9-19/h2,4-5,8-9,16,18H,3,6-7,10-15,17H2,1H3,(H,26,27,28).
What are the key properties of N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide?
N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-N-methyl-1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 46208696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).