N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine

C18H19F2N3 — CID 70293954

IUPACN-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine
SMILESC=CN1C(C(=C)NCc2ccc(F)c(F)c2)=CC(C)=N/C1=C/C
InChIInChI=1S/C18H19F2N3/c1-5-18-22-12(3)9-17(23(18)6-2)13(4)21-11-14-7-8-15(19)16(20)10-14/h5-10,21H,2,4,11H2,1,3H3/b18-5-
InChIKeyDMYRCOYSFQRPCC-DVZOWYKESA-N
MW315.37 g/mol
LogP4.23
Rot. Bonds5

About N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine

N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine (PubChem CID 70293954) has the molecular formula C18H19F2N3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine
PubChem CID70293954
Molecular FormulaC18H19F2N3
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC NameN-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine
SMILESC=CN1C(C(=C)NCc2ccc(F)c(F)c2)=CC(C)=N/C1=C/C
InChIInChI=1S/C18H19F2N3/c1-5-18-22-12(3)9-17(23(18)6-2)13(4)21-11-14-7-8-15(19)16(20)10-14/h5-10,21H,2,4,11H2,1,3H3/b18-5-
InChIKeyDMYRCOYSFQRPCC-DVZOWYKESA-N
XLogP4.23
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine (CID 70293954) is N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine is C=CN1C(C(=C)NCc2ccc(F)c(F)c2)=CC(C)=N/C1=C/C.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine?
The InChIKey is DMYRCOYSFQRPCC-DVZOWYKESA-N. The full InChI is InChI=1S/C18H19F2N3/c1-5-18-22-12(3)9-17(23(18)6-2)13(4)21-11-14-7-8-15(19)16(20)10-14/h5-10,21H,2,4,11H2,1,3H3/b18-5-.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine?
N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine has a molecular weight of 315.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-1-[(2E)-3-ethenyl-2-ethylidene-6-methylpyrimidin-4-yl]ethenamine is sourced from PubChem (CID 70293954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).