4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride

C21H20ClFN4O2 — CID 157090160

IUPAC4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
SMILESCc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(F)c3)ncn2)c1.Cl
InChIInChI=1S/C21H19FN4O2.ClH/c1-14-4-2-5-15(8-14)11-23-20(27)18-10-19(26-13-25-18)21(28)24-12-16-6-3-7-17(22)9-16;/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28);1H
InChIKeyFUUUDYKEFSTEOQ-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.21
Rot. Bonds6

About 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride

4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride (PubChem CID 157090160) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
PubChem CID157090160
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
SMILESCc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(F)c3)ncn2)c1.Cl
InChIInChI=1S/C21H19FN4O2.ClH/c1-14-4-2-5-15(8-14)11-23-20(27)18-10-19(26-13-25-18)21(28)24-12-16-6-3-7-17(22)9-16;/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28);1H
InChIKeyFUUUDYKEFSTEOQ-UHFFFAOYSA-N
XLogP3.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 5289109
methyl 6-[(3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
CID 118410954
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
2-N,4-N-bis[(3-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 10293185
6-(cyclopentylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341214
6-(cyclohexylamino)-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109341823
N-[(4-fluorophenyl)methyl]-5-[(3-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188488
2-(3-fluoroanilino)-6-methyl-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327761
6-[benzyl(ethyl)amino]-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347151
N-[(3-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109347230

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride?
The IUPAC name of 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride (CID 157090160) is 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride.
What is the SMILES notation for 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride?
The canonical SMILES for 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride is Cc1cccc(CNC(=O)c2cc(C(=O)NCc3cccc(F)c3)ncn2)c1.Cl.
What is the InChIKey of 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride?
The InChIKey is FUUUDYKEFSTEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2.ClH/c1-14-4-2-5-15(8-14)11-23-20(27)18-10-19(26-13-25-18)21(28)24-12-16-6-3-7-17(22)9-16;/h2-10,13H,11-12H2,1H3,(H,23,27)(H,24,28);1H.
What are the key properties of 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride?
4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride has a molecular weight of 414.87 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride is sourced from PubChem (CID 157090160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).