3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one

C14H11N7O3 — CID 108779525

IUPAC3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one
SMILESNc1ncnc(Nc2cccc(-c3ccc(=O)[nH]n3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N7O3/c15-13-12(21(23)24)14(17-7-16-13)18-9-3-1-2-8(6-9)10-4-5-11(22)20-19-10/h1-7H,(H,20,22)(H3,15,16,17,18)
InChIKeyMEKQZKFDOQSABI-UHFFFAOYSA-N
MW325.29 g/mol
LogP1.46
Rot. Bonds4

About 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one

3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one (PubChem CID 108779525) has the molecular formula C14H11N7O3 and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one
PubChem CID108779525
Molecular FormulaC14H11N7O3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Name3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one
SMILESNc1ncnc(Nc2cccc(-c3ccc(=O)[nH]n3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H11N7O3/c15-13-12(21(23)24)14(17-7-16-13)18-9-3-1-2-8(6-9)10-4-5-11(22)20-19-10/h1-7H,(H,20,22)(H3,15,16,17,18)
InChIKeyMEKQZKFDOQSABI-UHFFFAOYSA-N
XLogP1.46
TPSA152.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
5-nitro-4-N-(3-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 80759446
4-N-[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenyl]-5-nitropyrimidine-4,6-diamine
CID 108775228
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
4-N-(2,6-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2959694
4-N-[4-(difluoromethoxy)phenyl]-5-nitropyrimidine-4,6-diamine
CID 80757754
4-N-(3-bromo-4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 80847443
1-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]ethanone
CID 4061492
6-chloro-5-nitro-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779825
4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23987495

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one (CID 108779525) is 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one is Nc1ncnc(Nc2cccc(-c3ccc(=O)[nH]n3)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one?
The InChIKey is MEKQZKFDOQSABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7O3/c15-13-12(21(23)24)14(17-7-16-13)18-9-3-1-2-8(6-9)10-4-5-11(22)20-19-10/h1-7H,(H,20,22)(H3,15,16,17,18).
What are the key properties of 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one?
3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one has a molecular weight of 325.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108779525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).