4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine

C12H12ClN5O2 — CID 80801401

IUPAC4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O2/c1-7(8-4-2-3-5-9(8)13)17-12-10(18(19)20)11(14)15-6-16-12/h2-7H,1H3,(H3,14,15,16,17)
InChIKeyGRHPPDYZAZNDDD-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.79
Rot. Bonds4

About 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine

4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80801401) has the molecular formula C12H12ClN5O2 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80801401
Molecular FormulaC12H12ClN5O2
Molecular Weight293.71 g/mol
Exact Mass293.07
IUPAC Name4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
SMILESCC(Nc1ncnc(N)c1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O2/c1-7(8-4-2-3-5-9(8)13)17-12-10(18(19)20)11(14)15-6-16-12/h2-7H,1H3,(H3,14,15,16,17)
InChIKeyGRHPPDYZAZNDDD-UHFFFAOYSA-N
XLogP2.79
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-N-[1-(2-fluorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 80802205
5-nitro-4-N-trimethylsilylpyrimidine-4,6-diamine
CID 71336225
N-[1-(2-chlorophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66279384
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
N-[1-(2-chlorophenyl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83268375
2-N-[1-(2-chlorophenyl)ethyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80783338
5-nitro-6-(2-phenylhydrazinyl)pyrimidin-4-amine
CID 23489047
4-N-heptan-2-yl-5-nitropyrimidine-4,6-diamine
CID 80803735
4-N-(dicyclopropylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80800116
4-N-[(2-chloro-6-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 103293672
4-N-(2-chloro-3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23987495
4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 2959709

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 80801401) is 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine is CC(Nc1ncnc(N)c1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is GRHPPDYZAZNDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O2/c1-7(8-4-2-3-5-9(8)13)17-12-10(18(19)20)11(14)15-6-16-12/h2-7H,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine?
4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 293.71 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2-chlorophenyl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80801401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).