(E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile

C24H21F4N5O3 — CID 146493528

About (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile

(E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile (PubChem CID 146493528) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile
• PubChem CID: 146493528
• Molecular Formula: C24H21F4N5O3
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.16
• IUPAC Name: (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile
• SMILES: C=N/C(N)=C(/C#N)C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N1Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C24H21F4N5O3/c1-12-10-32(22-19(27)17(35-3)8-18(36-4)20(22)28)24(34)33(21(12)16(9-29)23(30)31-2)11-13-5-14(25)7-15(26)6-13/h5-8H,2,10-11,30H2,1,3-4H3/b23-16-
• InChIKey: OHVGMGYHIKFPQJ-KQWNVCNZSA-N
• XLogP: 4.37
• TPSA: 104.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile?

The IUPAC name of (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile (CID 146493528) is (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile.

What is the SMILES notation for (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile?

The canonical SMILES for (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile is C=N/C(N)=C(/C#N)C1=C(C)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N1Cc1cc(F)cc(F)c1.

What is the InChIKey of (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile?

The InChIKey is OHVGMGYHIKFPQJ-KQWNVCNZSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-12-10-32(22-19(27)17(35-3)8-18(36-4)20(22)28)24(34)33(21(12)16(9-29)23(30)31-2)11-13-5-14(25)7-15(26)6-13/h5-8H,2,10-11,30H2,1,3-4H3/b23-16-.

What are the key properties of (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile?

(E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile has a molecular weight of 503.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[(3,5-difluorophenyl)methyl]-5-methyl-2-oxo-4H-pyrimidin-6-yl]-3-(methylideneamino)prop-2-enenitrile is sourced from PubChem (CID 146493528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).