3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide

C22H27N7O2 — CID 91129872

IUPAC3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide
SMILES[H]/N=C/C/C(N)=N/CC1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C22H27N7O2/c23-12-9-18(24)25-15-22(10-5-2-6-11-22)31-14-17-13-19(30)29-21(26-17)27-20(28-29)16-7-3-1-4-8-16/h1,3-4,7-8,12-13,23H,2,5-6,9-11,14-15H2,(H2,24,25)(H,26,27,28)/b23-12+
InChIKeyKOYBLACIKDAJHA-FSJBWODESA-N
MW421.51 g/mol
LogP2.70
Rot. Bonds8

About 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide

3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide (PubChem CID 91129872) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide.

Molecular Properties

Compound Name3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide
PubChem CID91129872
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide
SMILES[H]/N=C/C/C(N)=N/CC1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1
InChIInChI=1S/C22H27N7O2/c23-12-9-18(24)25-15-22(10-5-2-6-11-22)31-14-17-13-19(30)29-21(26-17)27-20(28-29)16-7-3-1-4-8-16/h1,3-4,7-8,12-13,23H,2,5-6,9-11,14-15H2,(H2,24,25)(H,26,27,28)/b23-12+
InChIKeyKOYBLACIKDAJHA-FSJBWODESA-N
XLogP2.70
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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
5-[[1-[3-[4-(hydroxymethyl)oxan-4-yl]propanoyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447972
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
5-[[1-[[[1-(2-chlorophenyl)cyclopropyl]methyl-methylamino]-hydroxymethyl]cyclohexyl]oxymethyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 90805817
2-phenyl-5-(propan-2-yloxymethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 123839776
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-(hydroxymethyl)cyclopentyl]methyl]-2-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]benzamide
CID 58448041
5-[[2-[3-(1-ethylcyclobutyl)propanoyl]phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448324

Frequently Asked Questions

What is the IUPAC name of 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide?
The IUPAC name of 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) is 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide.
What is the SMILES notation for 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide?
The canonical SMILES for 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide is [H]/N=C/C/C(N)=N/CC1(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)CCCCC1.
What is the InChIKey of 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide?
The InChIKey is KOYBLACIKDAJHA-FSJBWODESA-N. The full InChI is InChI=1S/C22H27N7O2/c23-12-9-18(24)25-15-22(10-5-2-6-11-22)31-14-17-13-19(30)29-21(26-17)27-20(28-29)16-7-3-1-4-8-16/h1,3-4,7-8,12-13,23H,2,5-6,9-11,14-15H2,(H2,24,25)(H,26,27,28)/b23-12+.
What are the key properties of 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide?
3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide has a molecular weight of 421.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-N'-[[1-[(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methoxy]cyclohexyl]methyl]propanimidamide is sourced from PubChem (CID 91129872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).