N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide

C25H23Cl2FN6O — CID 146488064

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(-c2cnc(F)nc2C)c1
InChIInChI=1S/C25H23Cl2FN6O/c1-15-20(12-30-24(28)31-15)18-8-17(14-34-7-6-32(2)25(34)29)9-19(11-18)23(35)33(3)13-16-4-5-21(26)22(27)10-16/h4-12,29H,13-14H2,1-3H3/b29-25+
InChIKeyFAOXPARZWXTSHZ-XLVZBRSZSA-N
MW513.40 g/mol
LogP4.84
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide

N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide (PubChem CID 146488064) has the molecular formula C25H23Cl2FN6O and a molecular weight of 513.40 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide
PubChem CID146488064
Molecular FormulaC25H23Cl2FN6O
Molecular Weight513.40 g/mol
Exact Mass512.13
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(-c2cnc(F)nc2C)c1
InChIInChI=1S/C25H23Cl2FN6O/c1-15-20(12-30-24(28)31-15)18-8-17(14-34-7-6-32(2)25(34)29)9-19(11-18)23(35)33(3)13-16-4-5-21(26)22(27)10-16/h4-12,29H,13-14H2,1-3H3/b29-25+
InChIKeyFAOXPARZWXTSHZ-XLVZBRSZSA-N
XLogP4.84
TPSA79.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide (CID 146488064) is N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc(-c2cnc(F)nc2C)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide?
The InChIKey is FAOXPARZWXTSHZ-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O/c1-15-20(12-30-24(28)31-15)18-8-17(14-34-7-6-32(2)25(34)29)9-19(11-18)23(35)33(3)13-16-4-5-21(26)22(27)10-16/h4-12,29H,13-14H2,1-3H3/b29-25+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide?
N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide has a molecular weight of 513.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(2-fluoro-4-methylpyrimidin-5-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 146488064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).