4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

C23H24FN9O3 — CID 143502318

IUPAC4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC(C(N)=O)c3ccc(/C(=N/N)NN)cc3)ncn2)ccc1F
InChIInChI=1S/C23H24FN9O3/c1-12-8-13(2-7-16(12)24)10-28-22(35)17-9-18(30-11-29-17)23(36)31-19(20(25)34)14-3-5-15(6-4-14)21(32-26)33-27/h2-9,11,19H,10,26-27H2,1H3,(H2,25,34)(H,28,35)(H,31,36)(H,32,33)
InChIKeyIZRGYWNSNVDMTA-UHFFFAOYSA-N
MW493.50 g/mol
LogP-0.11
Rot. Bonds8

About 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 143502318) has the molecular formula C23H24FN9O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
PubChem CID143502318
Molecular FormulaC23H24FN9O3
Molecular Weight493.50 g/mol
Exact Mass493.20
IUPAC Name4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NC(C(N)=O)c3ccc(/C(=N/N)NN)cc3)ncn2)ccc1F
InChIInChI=1S/C23H24FN9O3/c1-12-8-13(2-7-16(12)24)10-28-22(35)17-9-18(30-11-29-17)23(36)31-19(20(25)34)14-3-5-15(6-4-14)21(32-26)33-27/h2-9,11,19H,10,26-27H2,1H3,(H2,25,34)(H,28,35)(H,31,36)(H,32,33)
InChIKeyIZRGYWNSNVDMTA-UHFFFAOYSA-N
XLogP-0.11
TPSA203.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 5-0.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

Analyze 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide with MolForge

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Related Compounds

6-N-[[4-(1-amino-3-methyl-1-oxobutan-2-yl)phenyl]methyl]-4-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 69159965
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
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-sulfonyl chloride
CID 89292808
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863
4-N-[1-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]ethyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 143502248
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980526
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(6-methoxy-3-pyridinyl)methyl]pyrimidine-4,6-dicarboxamide
CID 59980542
4-[(1S)-1-[carboxymethyl-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]ethyl]benzoic acid
CID 70306975
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 11756359
ethylbenzene;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(2-oxopropyl)pyrimidine-4,6-dicarboxamide
CID 142891347

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 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) is 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NC(C(N)=O)c3ccc(/C(=N/N)NN)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is IZRGYWNSNVDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN9O3/c1-12-8-13(2-7-16(12)24)10-28-22(35)17-9-18(30-11-29-17)23(36)31-19(20(25)34)14-3-5-15(6-4-14)21(32-26)33-27/h2-9,11,19H,10,26-27H2,1H3,(H2,25,34)(H,28,35)(H,31,36)(H,32,33).
What are the key properties of 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide?
4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 493.50 g/mol, XLogP of -0.11, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-amino-1-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]-2-oxoethyl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143502318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).