5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine

C21H27N7 — CID 138381746

IUPAC5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine
SMILESCCn1nc(-c2ccccc2)nc1C1CCCN(Cc2cnc(N)nc2)CC1
InChIInChI=1S/C21H27N7/c1-2-28-20(25-19(26-28)17-7-4-3-5-8-17)18-9-6-11-27(12-10-18)15-16-13-23-21(22)24-14-16/h3-5,7-8,13-14,18H,2,6,9-12,15H2,1H3,(H2,22,23,24)
InChIKeyDIGRWPVXWFWLTR-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.11
Rot. Bonds5

About 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine

5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine (PubChem CID 138381746) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine
PubChem CID138381746
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine
SMILESCCn1nc(-c2ccccc2)nc1C1CCCN(Cc2cnc(N)nc2)CC1
InChIInChI=1S/C21H27N7/c1-2-28-20(25-19(26-28)17-7-4-3-5-8-17)18-9-6-11-27(12-10-18)15-16-13-23-21(22)24-14-16/h3-5,7-8,13-14,18H,2,6,9-12,15H2,1H3,(H2,22,23,24)
InChIKeyDIGRWPVXWFWLTR-UHFFFAOYSA-N
XLogP3.11
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

2-[5-[1-[(2-aminopyrimidin-5-yl)methyl]azepan-4-yl]-3-phenyl-1,2,4-triazol-1-yl]ethanol
CID 138381465
3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 138387315
5-[[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-2-phenylpyrimidine
CID 125009924
5-[1-[(2-phenylpyrimidin-5-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131929981
1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]azepan-4-amine
CID 74232657
4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
N-[[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45243187
2-(4-methoxyphenyl)-5-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrimidine
CID 74250827
5-[2-(1-benzylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-2-phenylpyrimidine
CID 67360741
3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 72868794
2-methyl-5-[(4-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
CID 121275152

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine (CID 138381746) is 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine is CCn1nc(-c2ccccc2)nc1C1CCCN(Cc2cnc(N)nc2)CC1.
What is the InChIKey of 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine?
The InChIKey is DIGRWPVXWFWLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-2-28-20(25-19(26-28)17-7-4-3-5-8-17)18-9-6-11-27(12-10-18)15-16-13-23-21(22)24-14-16/h3-5,7-8,13-14,18H,2,6,9-12,15H2,1H3,(H2,22,23,24).
What are the key properties of 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine?
5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine has a molecular weight of 377.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 138381746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).