4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile

C20H23N7 — CID 167429738

IUPAC4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
SMILESCC(C)Cc1cn(Cc2cc(C#N)ccc2-c2ncc(CCN)cn2)nn1
InChIInChI=1S/C20H23N7/c1-14(2)7-18-13-27(26-25-18)12-17-8-15(9-22)3-4-19(17)20-23-10-16(5-6-21)11-24-20/h3-4,8,10-11,13-14H,5-7,12,21H2,1-2H3
InChIKeyTZPLVSCTUIBOBP-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.35
Rot. Bonds7

About 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile (PubChem CID 167429738) has the molecular formula C20H23N7 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
PubChem CID167429738
Molecular FormulaC20H23N7
Molecular Weight361.45 g/mol
Exact Mass361.20
IUPAC Name4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
SMILESCC(C)Cc1cn(Cc2cc(C#N)ccc2-c2ncc(CCN)cn2)nn1
InChIInChI=1S/C20H23N7/c1-14(2)7-18-13-27(26-25-18)12-17-8-15(9-22)3-4-19(17)20-23-10-16(5-6-21)11-24-20/h3-4,8,10-11,13-14H,5-7,12,21H2,1-2H3
InChIKeyTZPLVSCTUIBOBP-UHFFFAOYSA-N
XLogP2.35
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429340
4-[5-(2-aminoethyl)-2-pyridinyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]oxybenzonitrile
CID 156891474
tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
CID 156891537
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-(3-phenyl-1-propan-2-ylpyrazol-5-yl)oxybenzonitrile
CID 167429065
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 167429823
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(2-methyl-6-morpholin-4-yl-4-pyridinyl)sulfanyl]benzonitrile
CID 167429711
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[(3-tert-butyl-1-methylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 167429824
4-[4-(2-aminoethyl)phenyl]-3-[[4-(methoxymethyl)imidazol-1-yl]methyl]benzonitrile
CID 167429610
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[6-(2,2-difluoroethoxy)-2-methylpyrimidin-4-yl]oxybenzonitrile
CID 167429675
2-[2-[4-fluoro-2-[[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methyl]phenyl]pyrimidin-5-yl]ethanamine
CID 167429636
dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
CID 166386482

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile (CID 167429738) is 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile is CC(C)Cc1cn(Cc2cc(C#N)ccc2-c2ncc(CCN)cn2)nn1.
What is the InChIKey of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile?
The InChIKey is TZPLVSCTUIBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7/c1-14(2)7-18-13-27(26-25-18)12-17-8-15(9-22)3-4-19(17)20-23-10-16(5-6-21)11-24-20/h3-4,8,10-11,13-14H,5-7,12,21H2,1-2H3.
What are the key properties of 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile?
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 167429738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).