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

C22H20F2N4O2 — CID 5289110

IUPAC4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyPYFRREJCFXFNRR-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.23
Rot. Bonds6

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

4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 5289110) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID5289110
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F
InChIInChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyPYFRREJCFXFNRR-UHFFFAOYSA-N
XLogP3.23
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 5289110) is 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F.
What is the InChIKey of 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is PYFRREJCFXFNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 5289110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).