4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile

C21H20N6O — CID 167429223

IUPAC4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile
SMILESCc1c(C(=O)c2cc(C#N)ccc2-c2ncc(CN)cn2)cnn1CC1CC1
InChIInChI=1S/C21H20N6O/c1-13-19(11-26-27(13)12-14-2-3-14)20(28)18-6-15(7-22)4-5-17(18)21-24-9-16(8-23)10-25-21/h4-6,9-11,14H,2-3,8,12,23H2,1H3
InChIKeyYLQKCVGLDHODGL-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.62
Rot. Bonds6

About 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile

4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile (PubChem CID 167429223) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile
PubChem CID167429223
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile
SMILESCc1c(C(=O)c2cc(C#N)ccc2-c2ncc(CN)cn2)cnn1CC1CC1
InChIInChI=1S/C21H20N6O/c1-13-19(11-26-27(13)12-14-2-3-14)20(28)18-6-15(7-22)4-5-17(18)21-24-9-16(8-23)10-25-21/h4-6,9-11,14H,2-3,8,12,23H2,1H3
InChIKeyYLQKCVGLDHODGL-UHFFFAOYSA-N
XLogP2.62
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazole-5-carbonyl)benzonitrile
CID 156891550
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[2-(cyclopropylamino)-6-methyl-4-pyridinyl]oxy]benzonitrile
CID 167429538
1-[(4-cyano-2-methylphenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 114484314
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[[5-(3-fluoroazetidin-1-yl)-1,3,4-thiadiazol-2-yl]oxy]benzonitrile
CID 167429052
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
5-[2-[5-(aminomethyl)pyrimidin-2-yl]-5-cyanophenoxy]-N,N,1-trimethylpyrazole-3-carboxamide
CID 167429456
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]oxybenzonitrile
CID 167429650
N-(4-cyano-2-methoxyphenyl)-1-ethyl-5-methylpyrazole-4-carboxamide
CID 154780004
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-methyl-3-[(3S)-oxolan-3-yl]pyrazol-5-yl]oxybenzonitrile
CID 167429646
4-[5-(aminomethyl)pyrimidin-2-yl]-3-(1-methyl-3-pyrrolidin-1-ylpyrazol-5-yl)oxybenzonitrile
CID 167429998
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[6-(dimethylamino)-2-methylpyrimidin-4-yl]sulfanylbenzonitrile
CID 168770745

Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile?
The IUPAC name of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile (CID 167429223) is 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile is Cc1c(C(=O)c2cc(C#N)ccc2-c2ncc(CN)cn2)cnn1CC1CC1.
What is the InChIKey of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile?
The InChIKey is YLQKCVGLDHODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-19(11-26-27(13)12-14-2-3-14)20(28)18-6-15(7-22)4-5-17(18)21-24-9-16(8-23)10-25-21/h4-6,9-11,14H,2-3,8,12,23H2,1H3.
What are the key properties of 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile?
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile has a molecular weight of 372.43 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)pyrimidin-2-yl]-3-[1-(cyclopropylmethyl)-5-methylpyrazole-4-carbonyl]benzonitrile is sourced from PubChem (CID 167429223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).