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

C22H20FN5O4 — CID 10048704

IUPAC4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ncn2)ccc1F
InChIInChI=1S/C22H20FN5O4/c1-13-8-15(4-7-17(13)23)11-25-22(31)19-9-18(26-12-27-19)21(30)24-10-14-2-5-16(6-3-14)20(29)28-32/h2-9,12,32H,10-11H2,1H3,(H,24,30)(H,25,31)(H,28,29)
InChIKeyHLIIXMSHAXWVFZ-UHFFFAOYSA-N
MW437.43 g/mol
LogP1.90
Rot. Bonds7

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

4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10048704) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID10048704
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ncn2)ccc1F
InChIInChI=1S/C22H20FN5O4/c1-13-8-15(4-7-17(13)23)11-25-22(31)19-9-18(26-12-27-19)21(30)24-10-14-2-5-16(6-3-14)20(29)28-32/h2-9,12,32H,10-11H2,1H3,(H,24,30)(H,25,31)(H,28,29)
InChIKeyHLIIXMSHAXWVFZ-UHFFFAOYSA-N
XLogP1.90
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10048704) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(C(=O)NO)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is HLIIXMSHAXWVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-13-8-15(4-7-17(13)23)11-25-22(31)19-9-18(26-12-27-19)21(30)24-10-14-2-5-16(6-3-14)20(29)28-32/h2-9,12,32H,10-11H2,1H3,(H,24,30)(H,25,31)(H,28,29).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 437.43 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10048704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).