N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine

C25H24F6N4 — CID 88634596

IUPACN-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
SMILESC=C(C(C=Cc1ccc(C(F)(F)F)cc1)=NNC1=NCC(C)(C)CN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24F6N4/c1-16(18-7-11-20(12-8-18)25(29,30)31)21(34-35-22-32-14-23(2,3)15-33-22)13-6-17-4-9-19(10-5-17)24(26,27)28/h4-13H,1,14-15H2,2-3H3,(H2,32,33,35)
InChIKeyRBWZUKNCMYWIHO-UHFFFAOYSA-N
MW494.48 g/mol
LogP6.38
Rot. Bonds5

About N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine

N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine (PubChem CID 88634596) has the molecular formula C25H24F6N4 and a molecular weight of 494.48 g/mol. Its IUPAC name is N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
PubChem CID88634596
Molecular FormulaC25H24F6N4
Molecular Weight494.48 g/mol
Exact Mass494.19
IUPAC NameN-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
SMILESC=C(C(C=Cc1ccc(C(F)(F)F)cc1)=NNC1=NCC(C)(C)CN1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24F6N4/c1-16(18-7-11-20(12-8-18)25(29,30)31)21(34-35-22-32-14-23(2,3)15-33-22)13-6-17-4-9-19(10-5-17)24(26,27)28/h4-13H,1,14-15H2,2-3H3,(H2,32,33,35)
InChIKeyRBWZUKNCMYWIHO-UHFFFAOYSA-N
XLogP6.38
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.48
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
The IUPAC name of N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine (CID 88634596) is N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine.
What is the SMILES notation for N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
The canonical SMILES for N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine is C=C(C(C=Cc1ccc(C(F)(F)F)cc1)=NNC1=NCC(C)(C)CN1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
The InChIKey is RBWZUKNCMYWIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6N4/c1-16(18-7-11-20(12-8-18)25(29,30)31)21(34-35-22-32-14-23(2,3)15-33-22)13-6-17-4-9-19(10-5-17)24(26,27)28/h4-13H,1,14-15H2,2-3H3,(H2,32,33,35).
What are the key properties of N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine?
N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine has a molecular weight of 494.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylideneamino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine is sourced from PubChem (CID 88634596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).