N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

C25H31FN4 — CID 134502560

IUPACN-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C/N(C)Cc1ccc(C)c(F)c1)c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C25H31FN4/c1-4-8-21(14-16-30(3)18-20-12-11-19(2)23(26)17-20)24-13-15-27-25(29-24)28-22-9-6-5-7-10-22/h4,8,11-17,22H,1,5-7,9-10,18H2,2-3H3,(H,27,28,29)/b16-14-,21-8+
InChIKeyFYBCYZXYOFRQRH-IYULITEQSA-N
MW406.55 g/mol
LogP5.88
Rot. Bonds8

About N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine

N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (PubChem CID 134502560) has the molecular formula C25H31FN4 and a molecular weight of 406.55 g/mol. Its IUPAC name is N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
PubChem CID134502560
Molecular FormulaC25H31FN4
Molecular Weight406.55 g/mol
Exact Mass406.25
IUPAC NameN-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C/N(C)Cc1ccc(C)c(F)c1)c1ccnc(NC2CCCCC2)n1
InChIInChI=1S/C25H31FN4/c1-4-8-21(14-16-30(3)18-20-12-11-19(2)23(26)17-20)24-13-15-27-25(29-24)28-22-9-6-5-7-10-22/h4,8,11-17,22H,1,5-7,9-10,18H2,2-3H3,(H,27,28,29)/b16-14-,21-8+
InChIKeyFYBCYZXYOFRQRH-IYULITEQSA-N
XLogP5.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethylcyclohexyl)-4-[(1Z,3E)-1-[1-(3-fluoro-4-methylphenyl)propyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine
CID 134502538
N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
N-cyclohexyl-4-[(1Z,3E)-1-(ethenylamino)-5-(5-methyl-3-pyridinyl)hepta-1,3-dien-3-yl]pyrimidin-2-amine
CID 134502477
4-[(1Z,3E)-1-(ethenylamino)-5-(3-fluoro-4-methylphenyl)penta-1,3-dien-3-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134502567
2-(cyclopentylamino)pyrimidine-4-carboxylic acid
CID 91076843
4-N-benzyl-2-N-cyclohexyl-4-N-methylpyrimidine-2,4-diamine
CID 112884942
N-tert-butyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298654
2-(cyclopentylamino)-N-(2,6-dimethylphenyl)pyrimidine-4-carboxamide
CID 109297937
2-(cyclopropylamino)-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109295559
N-cycloheptyl-4-ethoxypyrimidin-2-amine
CID 112636626
[2-(cyclopentylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109297855

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The IUPAC name of N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine (CID 134502560) is N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is C=C/C=C(\C=C/N(C)Cc1ccc(C)c(F)c1)c1ccnc(NC2CCCCC2)n1.
What is the InChIKey of N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
The InChIKey is FYBCYZXYOFRQRH-IYULITEQSA-N. The full InChI is InChI=1S/C25H31FN4/c1-4-8-21(14-16-30(3)18-20-12-11-19(2)23(26)17-20)24-13-15-27-25(29-24)28-22-9-6-5-7-10-22/h4,8,11-17,22H,1,5-7,9-10,18H2,2-3H3,(H,27,28,29)/b16-14-,21-8+.
What are the key properties of N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine?
N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine has a molecular weight of 406.55 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(1Z,3E)-1-[(3-fluoro-4-methylphenyl)methyl-methylamino]hexa-1,3,5-trien-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 134502560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).