N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine

C25H25ClFN3 — CID 176541403

IUPACN-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
SMILESC=C=C1C=C(c2ccc(C)c(F)c2)N=C(c2cc(CNC(=C)C(C)C)ccc2Cl)N1
InChIInChI=1S/C25H25ClFN3/c1-6-20-13-24(19-9-7-16(4)23(27)12-19)30-25(29-20)21-11-18(8-10-22(21)26)14-28-17(5)15(2)3/h7-13,15,28H,1,5,14H2,2-4H3,(H,29,30)
InChIKeyZWCMOPXBRNKTTQ-UHFFFAOYSA-N
MW421.95 g/mol
LogP6.11
Rot. Bonds6

About N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine

N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine (PubChem CID 176541403) has the molecular formula C25H25ClFN3 and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine.

Molecular Properties

Compound NameN-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
PubChem CID176541403
Molecular FormulaC25H25ClFN3
Molecular Weight421.95 g/mol
Exact Mass421.17
IUPAC NameN-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine
SMILESC=C=C1C=C(c2ccc(C)c(F)c2)N=C(c2cc(CNC(=C)C(C)C)ccc2Cl)N1
InChIInChI=1S/C25H25ClFN3/c1-6-20-13-24(19-9-7-16(4)23(27)12-19)30-25(29-20)21-11-18(8-10-22(21)26)14-28-17(5)15(2)3/h7-13,15,28H,1,5,14H2,2-4H3,(H,29,30)
InChIKeyZWCMOPXBRNKTTQ-UHFFFAOYSA-N
XLogP6.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-cyclohexyl-N'-methylbenzenecarboximidamide
CID 4420536
N-[(4-chlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1-azacycloundecen-2-amine
CID 19771640
(4R,5S)-5-(4-chlorocyclohexa-2,4-dien-1-yl)-4-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazole
CID 71090645
4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-1H-pyrimidine-4,5-diamine
CID 87381315
6-[2-chloro-5-[[[3-methyl-3-(trifluoromethyl)cyclopropen-1-yl]amino]methyl]phenyl]-4-(3-propylphenyl)-1H-1,3,5-triazin-2-one
CID 136964995
N-[[4-chloro-3-[6-oxo-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223702
mPGES-1 inhibitor 25
CID 137223711
N-[[4-chloro-3-[4-(2-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223712
N-[[4-chloro-3-[4-(2-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223774
N-[[4-chloro-3-[4-(3-fluoro-4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137223777
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-3-[4-(2-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223803

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?
The IUPAC name of N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine (CID 176541403) is N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine.
What is the SMILES notation for N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?
The canonical SMILES for N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine is C=C=C1C=C(c2ccc(C)c(F)c2)N=C(c2cc(CNC(=C)C(C)C)ccc2Cl)N1.
What is the InChIKey of N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?
The InChIKey is ZWCMOPXBRNKTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3/c1-6-20-13-24(19-9-7-16(4)23(27)12-19)30-25(29-20)21-11-18(8-10-22(21)26)14-28-17(5)15(2)3/h7-13,15,28H,1,5,14H2,2-4H3,(H,29,30).
What are the key properties of N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine?
N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine has a molecular weight of 421.95 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[6-ethenylidene-4-(3-fluoro-4-methylphenyl)-1H-pyrimidin-2-yl]phenyl]methyl]-3-methylbut-1-en-2-amine is sourced from PubChem (CID 176541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).