4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide

C22H21FN4O3 — CID 20824255

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c1
InChIInChI=1S/C22H21FN4O3/c1-14-8-16(6-7-18(14)23)12-25-22(29)20-10-19(26-13-27-20)21(28)24-11-15-4-3-5-17(9-15)30-2/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLNQYHBMHVGXLHE-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.79
Rot. Bonds7

About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 20824255) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID20824255
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCOc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c1
InChIInChI=1S/C22H21FN4O3/c1-14-8-16(6-7-18(14)23)12-25-22(29)20-10-19(26-13-27-20)21(28)24-11-15-4-3-5-17(9-15)30-2/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyLNQYHBMHVGXLHE-UHFFFAOYSA-N
XLogP2.79
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 20824255) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide is COc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)c1.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LNQYHBMHVGXLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14-8-16(6-7-18(14)23)12-25-22(29)20-10-19(26-13-27-20)21(28)24-11-15-4-3-5-17(9-15)30-2/h3-10,13H,11-12H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 408.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 20824255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).