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

C25H34FN5 — CID 178025998

IUPAC6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N(C)C2CC(F)C2)c1CCC
InChIInChI=1S/C25H34FN5/c1-5-8-16-10-11-22(28)21(15-27)20(16)14-23-19(9-6-2)25(30-24(7-3)29-23)31(4)18-12-17(26)13-18/h10-11,17-18H,5-9,12-14,28H2,1-4H3
InChIKeyJJZARQLTCKXFRD-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.93
Rot. Bonds9

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

6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile (PubChem CID 178025998) has the molecular formula C25H34FN5 and a molecular weight of 423.58 g/mol. Its IUPAC name is 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile.

Molecular Properties

Compound Name6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile
PubChem CID178025998
Molecular FormulaC25H34FN5
Molecular Weight423.58 g/mol
Exact Mass423.28
IUPAC Name6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile
SMILESCCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N(C)C2CC(F)C2)c1CCC
InChIInChI=1S/C25H34FN5/c1-5-8-16-10-11-22(28)21(15-27)20(16)14-23-19(9-6-2)25(30-24(7-3)29-23)31(4)18-12-17(26)13-18/h10-11,17-18H,5-9,12-14,28H2,1-4H3
InChIKeyJJZARQLTCKXFRD-UHFFFAOYSA-N
XLogP4.93
TPSA78.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.93
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
3-[2-Amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]benzonitrile
CID 11437850
4-(3-(Pentan-3-ylamino)propyl)-6-(3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 11703527
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
4-[[4-(Cyclohexylamino)-6-methyl-pyrimidin-2-yl]amino]benzonitrile
CID 57395823
3-[3-[4-[(2,4-Diamino-6-methylpyrimidin-5-yl)methyl]piperazin-1-yl]phenyl]benzonitrile
CID 134135190
3-[[2-[3-(Dimethylamino)propyl-methylamino]-6-(2-methylphenyl)quinazolin-4-yl]-methylamino]propanenitrile
CID 156017369
4-N,6-dimethyl-2-N-[4-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)phenyl]pyrimidine-2,4-diamine
CID 162645460

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The IUPAC name of 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile (CID 178025998) is 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile.
What is the SMILES notation for 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The canonical SMILES for 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile is CCCc1ccc(N)c(C#N)c1Cc1nc(CC)nc(N(C)C2CC(F)C2)c1CCC.
What is the InChIKey of 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
The InChIKey is JJZARQLTCKXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5/c1-5-8-16-10-11-22(28)21(15-27)20(16)14-23-19(9-6-2)25(30-24(7-3)29-23)31(4)18-12-17(26)13-18/h10-11,17-18H,5-9,12-14,28H2,1-4H3.
What are the key properties of 6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile?
6-amino-2-[[2-ethyl-6-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile has a molecular weight of 423.58 g/mol, XLogP of 4.93, 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-[(3-fluorocyclobutyl)-methylamino]-5-propylpyrimidin-4-yl]methyl]-3-propylbenzonitrile is sourced from PubChem (CID 178025998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).