6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine

C16H15N7O2 — CID 3107003

IUPAC6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2cc(NN=Cc3ccccc3[N+](=O)[O-])ncn2)n1
InChIInChI=1S/C16H15N7O2/c1-11-7-12(2)22(21-11)16-8-15(17-10-18-16)20-19-9-13-5-3-4-6-14(13)23(24)25/h3-10H,1-2H3,(H,17,18,20)
InChIKeyGUJAUYXAYXFDJU-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.63
Rot. Bonds5

About 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine

6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine (PubChem CID 3107003) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
PubChem CID3107003
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
SMILESCc1cc(C)n(-c2cc(NN=Cc3ccccc3[N+](=O)[O-])ncn2)n1
InChIInChI=1S/C16H15N7O2/c1-11-7-12(2)22(21-11)16-8-15(17-10-18-16)20-19-9-13-5-3-4-6-14(13)23(24)25/h3-10H,1-2H3,(H,17,18,20)
InChIKeyGUJAUYXAYXFDJU-UHFFFAOYSA-N
XLogP2.63
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
CID 1420710
6-(3,5-dimethylpyrazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]pyrimidin-4-amine
CID 3106990
2-[(E)-[[6-(3-methyl-5-phenylpyrazol-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 135498029
1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-2-phenylhydrazine
CID 3091883
2-methyl-6-morpholin-4-yl-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine
CID 3091858
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]aniline
CID 9014623
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398
2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]quinolin-4-amine
CID 45480921
6-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 53015129
(E)-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(2-methylphenyl)prop-2-enamide
CID 122289718
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-nitrobenzamide
CID 31907871
4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 92534203

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
The IUPAC name of 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine (CID 3107003) is 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
The canonical SMILES for 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine is Cc1cc(C)n(-c2cc(NN=Cc3ccccc3[N+](=O)[O-])ncn2)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
The InChIKey is GUJAUYXAYXFDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c1-11-7-12(2)22(21-11)16-8-15(17-10-18-16)20-19-9-13-5-3-4-6-14(13)23(24)25/h3-10H,1-2H3,(H,17,18,20).
What are the key properties of 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine?
6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine has a molecular weight of 337.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 3107003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).