(1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine

C25H27F3N4 — CID 142127298

IUPAC(1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine
SMILESC=C(/C=C(\NCCC)c1ccccc1)NC1=NC(c2ccc(C(F)(F)F)cc2)NC(C)=C1
InChIInChI=1S/C25H27F3N4/c1-4-14-29-22(19-8-6-5-7-9-19)15-17(2)30-23-16-18(3)31-24(32-23)20-10-12-21(13-11-20)25(26,27)28/h5-13,15-16,24,29,31H,2,4,14H2,1,3H3,(H,30,32)/b22-15-
InChIKeyNQPXEPTXGDRXQE-JCMHNJIXSA-N
MW440.51 g/mol
LogP5.75
Rot. Bonds7

About (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine

(1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine (PubChem CID 142127298) has the molecular formula C25H27F3N4 and a molecular weight of 440.51 g/mol. Its IUPAC name is (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name(1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine
PubChem CID142127298
Molecular FormulaC25H27F3N4
Molecular Weight440.51 g/mol
Exact Mass440.22
IUPAC Name(1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine
SMILESC=C(/C=C(\NCCC)c1ccccc1)NC1=NC(c2ccc(C(F)(F)F)cc2)NC(C)=C1
InChIInChI=1S/C25H27F3N4/c1-4-14-29-22(19-8-6-5-7-9-19)15-17(2)30-23-16-18(3)31-24(32-23)20-10-12-21(13-11-20)25(26,27)28/h5-13,15-16,24,29,31H,2,4,14H2,1,3H3,(H,30,32)/b22-15-
InChIKeyNQPXEPTXGDRXQE-JCMHNJIXSA-N
XLogP5.75
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine with MolForge

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Related Compounds

N-ethyl-2-methyl-5-[4-methyl-6-[[(3Z)-4-phenyl-4-(propylamino)buta-1,3-dien-2-yl]amino]pyrimidin-2-yl]benzamide
CID 142889051
1-(1-phenylethenyl)-4-(trifluoromethyl)benzene
CID 10634268
(2R)-N-propyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 130471039
N-[2-oxo-2-(propylamino)-1-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]ethyl]benzamide
CID 46016012
phenyl (Z)-3-(butylamino)-3-pyridin-4-ylprop-2-enedithioate
CID 44890661
6-methyl-N-propyl-2-[[4-(trifluoromethyl)benzoyl]amino]imidazo[1,2-a]pyridine-3-carboxamide
CID 155560743
1-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 15527575
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-(propylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60648393
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
(4R)-5-benzoyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
CID 7720649

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine?
The IUPAC name of (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine (CID 142127298) is (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine.
What is the SMILES notation for (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine?
The canonical SMILES for (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine is C=C(/C=C(\NCCC)c1ccccc1)NC1=NC(c2ccc(C(F)(F)F)cc2)NC(C)=C1.
What is the InChIKey of (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine?
The InChIKey is NQPXEPTXGDRXQE-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27F3N4/c1-4-14-29-22(19-8-6-5-7-9-19)15-17(2)30-23-16-18(3)31-24(32-23)20-10-12-21(13-11-20)25(26,27)28/h5-13,15-16,24,29,31H,2,4,14H2,1,3H3,(H,30,32)/b22-15-.
What are the key properties of (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine?
(1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine has a molecular weight of 440.51 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-N-[6-methyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrimidin-4-yl]-1-phenyl-1-N-propylbuta-1,3-diene-1,3-diamine is sourced from PubChem (CID 142127298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).