4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide

C22H22FN7O2 — CID 143502248

IUPAC4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NCc2cccc(F)c2)ncn1)c1ccc(/C(N)=N/N)cc1
InChIInChI=1S/C22H22FN7O2/c1-13(15-5-7-16(8-6-15)20(24)30-25)29-22(32)19-10-18(27-12-28-19)21(31)26-11-14-3-2-4-17(23)9-14/h2-10,12-13H,11,25H2,1H3,(H2,24,30)(H,26,31)(H,29,32)
InChIKeyPKHOYSKSZRXORE-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.62
Rot. Bonds7

About 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 143502248) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID143502248
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCC(NC(=O)c1cc(C(=O)NCc2cccc(F)c2)ncn1)c1ccc(/C(N)=N/N)cc1
InChIInChI=1S/C22H22FN7O2/c1-13(15-5-7-16(8-6-15)20(24)30-25)29-22(32)19-10-18(27-12-28-19)21(31)26-11-14-3-2-4-17(23)9-14/h2-10,12-13H,11,25H2,1H3,(H2,24,30)(H,26,31)(H,29,32)
InChIKeyPKHOYSKSZRXORE-UHFFFAOYSA-N
XLogP1.62
TPSA148.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
4-N-[(3-fluorophenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 157090160
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 25005748
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
4-[(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 25007246
ethane;4-[1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]-2-methylbenzoic acid
CID 143502211
4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502318
4-N-[(1S)-1-(4-cyanophenyl)ethyl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58916888
2-N,4-N-bis[(3-fluorophenyl)methyl]pyridine-2,4-dicarboxamide
CID 10293185
4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916816

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide (CID 143502248) is 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is CC(NC(=O)c1cc(C(=O)NCc2cccc(F)c2)ncn1)c1ccc(/C(N)=N/N)cc1.
What is the InChIKey of 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is PKHOYSKSZRXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13(15-5-7-16(8-6-15)20(24)30-25)29-22(32)19-10-18(27-12-28-19)21(31)26-11-14-3-2-4-17(23)9-14/h2-10,12-13H,11,25H2,1H3,(H2,24,30)(H,26,31)(H,29,32).
What are the key properties of 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 435.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143502248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).