6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile

C26H37N5 — CID 178025908

IUPAC6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N(C)C2CC(C)C2)c1CCC
InChIInChI=1S/C26H37N5/c1-6-9-18-11-12-23(28)22(16-27)21(18)15-24-20(10-7-2)26(30-25(8-3)29-24)31(5)19-13-17(4)14-19/h11-12,17,19H,6-10,13-15,28H2,1-5H3
InChIKeyIPHUSDHEIWISBT-UHFFFAOYSA-N
MW419.62 g/mol
LogP5.22
Rot. Bonds9

About 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile

6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile (PubChem CID 178025908) has the molecular formula C26H37N5 and a molecular weight of 419.62 g/mol. Its IUPAC name is 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile.

Molecular Properties

Compound Name6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile
PubChem CID178025908
Molecular FormulaC26H37N5
Molecular Weight419.62 g/mol
Exact Mass419.30
IUPAC Name6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N(C)C2CC(C)C2)c1CCC
InChIInChI=1S/C26H37N5/c1-6-9-18-11-12-23(28)22(16-27)21(18)15-24-20(10-7-2)26(30-25(8-3)29-24)31(5)19-13-17(4)14-19/h11-12,17,19H,6-10,13-15,28H2,1-5H3
InChIKeyIPHUSDHEIWISBT-UHFFFAOYSA-N
XLogP5.22
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
4-[[7-[4-(2-Cyanoethyl)-2-ethyl-phenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 11509753
4-[[4-amino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 164612436
6-[[Methyl(1-naphthyl)amino]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 475796
4-{4-[4-(2-Cyano-vinyl)-2-isopropyl-6-methyl-phenylamino]-pyrimidin-2-ylamino}-benzonitrile
CID 16723684
3-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 11437850
N~2~-benzyl-N~4~-(2,4-dimethylphenyl)-6-methyl-2,4-pyrimidinediamine
CID 697227
3-[[6-Methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 44525750
3-[[6-Methyl-2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 44525761
3-[[4-(1,3-Dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 44526871
4-[[4-(Cyclopentylamino)-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 57392311
4-[[4-(Cyclopropylamino)-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 57392312

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The IUPAC name of 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile (CID 178025908) is 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile.
What is the SMILES notation for 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The canonical SMILES for 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile is CCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N(C)C2CC(C)C2)c1CCC.
What is the InChIKey of 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The InChIKey is IPHUSDHEIWISBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5/c1-6-9-18-11-12-23(28)22(16-27)21(18)15-24-20(10-7-2)26(30-25(8-3)29-24)31(5)19-13-17(4)14-19/h11-12,17,19H,6-10,13-15,28H2,1-5H3.
What are the key properties of 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile has a molecular weight of 419.62 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-ethyl-6-[methyl-(3-methylcyclobutyl)amino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile is sourced from PubChem (CID 178025908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).