5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide

C13H13N7O3 — CID 134848387

IUPAC5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide
SMILESNNC(=O)C(=NO)c1cnc(-c2ccccc2)nc1C(=O)NN
InChIInChI=1S/C13H13N7O3/c14-18-12(21)9-8(10(20-23)13(22)19-15)6-16-11(17-9)7-4-2-1-3-5-7/h1-6,23H,14-15H2,(H,18,21)(H,19,22)
InChIKeyDXNVJCATFHCXTC-UHFFFAOYSA-N
MW315.29 g/mol
LogP-1.08
Rot. Bonds4

About 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide

5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide (PubChem CID 134848387) has the molecular formula C13H13N7O3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide.

Molecular Properties

Compound Name5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide
PubChem CID134848387
Molecular FormulaC13H13N7O3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide
SMILESNNC(=O)C(=NO)c1cnc(-c2ccccc2)nc1C(=O)NN
InChIInChI=1S/C13H13N7O3/c14-18-12(21)9-8(10(20-23)13(22)19-15)6-16-11(17-9)7-4-2-1-3-5-7/h1-6,23H,14-15H2,(H,18,21)(H,19,22)
InChIKeyDXNVJCATFHCXTC-UHFFFAOYSA-N
XLogP-1.08
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{1-(hydrazinocarbonyl)-2-[(4-methyl-2-pyrimidinyl)amino]vinyl}benzenecarboxamide
CID 1483133
4-(benzylamino)-7H-pyrido[3,4-d]pyrimidin-8-one
CID 72375763
N-[(E)-[4-(hydroxycarbamoyl)phenyl]methylideneamino]-2-phenylpyrimidine-4-carboxamide
CID 168272495
2-Pyrimidinecarboxylic acid, 2-(phenylmethyl)hydrazide
CID 3075667
8-oxo-2-phenyl-7H-pyrimido[4,5-d]pyridazine-5-carbohydrazide
CID 132517905
8-oxo-2-phenyl-N-[(E)-pyridin-2-ylmethylideneamino]-7H-pyrimido[4,5-d]pyridazine-5-carboxamide
CID 156010825
N-[(E)-(4-nitrophenyl)methylideneamino]-8-oxo-2-phenyl-7H-pyrimido[4,5-d]pyridazine-5-carboxamide
CID 156013331
N-[(E)-(3-nitrophenyl)methylideneamino]-8-oxo-2-phenyl-7H-pyrimido[4,5-d]pyridazine-5-carboxamide
CID 156014619
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-8-oxo-2-phenyl-7H-pyrimido[4,5-d]pyridazine-5-carboxamide
CID 156014796
N-[(E)-(4-fluorophenyl)methylideneamino]-8-oxo-2-phenyl-7H-pyrimido[4,5-d]pyridazine-5-carboxamide
CID 156015034
Pyrimido[4,5-d]pyridazine-5-carboxylic acid, 7,8-dihydro-8-oxo-2-phenyl-, 2-(phenylmethylene)hydrazide
CID 156019770
5-(4-fluorophenyl)-2-phenyl-7H-pyrimido[4,5-d]pyridazin-8-one
CID 134996827

Frequently Asked Questions

What is the IUPAC name of 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide?
The IUPAC name of 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide (CID 134848387) is 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide.
What is the SMILES notation for 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide?
The canonical SMILES for 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide is NNC(=O)C(=NO)c1cnc(-c2ccccc2)nc1C(=O)NN.
What is the InChIKey of 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide?
The InChIKey is DXNVJCATFHCXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O3/c14-18-12(21)9-8(10(20-23)13(22)19-15)6-16-11(17-9)7-4-2-1-3-5-7/h1-6,23H,14-15H2,(H,18,21)(H,19,22).
What are the key properties of 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide?
5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide has a molecular weight of 315.29 g/mol, XLogP of -1.08, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-(hydrazinecarbonyl)-N-hydroxycarbonimidoyl]-2-phenylpyrimidine-4-carbohydrazide is sourced from PubChem (CID 134848387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).