2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine

C9H9ClN6O2 — CID 114043451

IUPAC2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
SMILESCc1nn(C)cc1Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN6O2/c1-5-6(4-15(2)14-5)12-8-7(16(17)18)3-11-9(10)13-8/h3-4H,1-2H3,(H,11,12,13)
InChIKeyIVJYBXRJYFHFIK-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.82
Rot. Bonds3

About 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine

2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine (PubChem CID 114043451) has the molecular formula C9H9ClN6O2 and a molecular weight of 268.66 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
PubChem CID114043451
Molecular FormulaC9H9ClN6O2
Molecular Weight268.66 g/mol
Exact Mass268.05
IUPAC Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
SMILESCc1nn(C)cc1Nc1nc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN6O2/c1-5-6(4-15(2)14-5)12-8-7(16(17)18)3-11-9(10)13-8/h3-4H,1-2H3,(H,11,12,13)
InChIKeyIVJYBXRJYFHFIK-UHFFFAOYSA-N
XLogP1.82
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 114043110
N-(1,3-dimethylpyrazol-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 103894571
2-chloro-N-(3-iodo-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 114257791
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
N-(2,6-dichloro-4-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 104917704
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-5-methylpyrimidin-4-amine
CID 107464314
2,5-dichloro-N-(2-nitrophenyl)pyrimidin-4-amine
CID 142497262
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073626
5-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitropyridin-2-amine
CID 103908163

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine (CID 114043451) is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine is Cc1nn(C)cc1Nc1nc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine?
The InChIKey is IVJYBXRJYFHFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6O2/c1-5-6(4-15(2)14-5)12-8-7(16(17)18)3-11-9(10)13-8/h3-4H,1-2H3,(H,11,12,13).
What are the key properties of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine?
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine has a molecular weight of 268.66 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114043451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).