6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C18H17ClN6O2 — CID 23477760

IUPAC6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN6O2/c1-3-24(14-6-4-5-12(2)9-14)18-16(25(26)27)17(21-11-22-18)23-15-8-7-13(19)10-20-15/h4-11H,3H2,1-2H3,(H,20,21,22,23)
InChIKeyZRKOVLYFBJFCEO-UHFFFAOYSA-N
MW384.83 g/mol
LogP4.64
Rot. Bonds6

About 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477760) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23477760
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C18H17ClN6O2/c1-3-24(14-6-4-5-12(2)9-14)18-16(25(26)27)17(21-11-22-18)23-15-8-7-13(19)10-20-15/h4-11H,3H2,1-2H3,(H,20,21,22,23)
InChIKeyZRKOVLYFBJFCEO-UHFFFAOYSA-N
XLogP4.64
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 54.64
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

6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477672
6-N-(2,5-dimethylphenyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477677
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
4-N-ethyl-6-N-(2-ethylphenyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477663
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 23477804
4-N-ethyl-6-N-(3-methylbutyl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477836
4-N-ethyl-6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478134
N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23477811
6-N-(2,4-dimethylphenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478217
6-N-(2-chlorophenyl)-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478254
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 22539816

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477760) is 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCN(c1cccc(C)c1)c1ncnc(Nc2ccc(Cl)cn2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZRKOVLYFBJFCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c1-3-24(14-6-4-5-12(2)9-14)18-16(25(26)27)17(21-11-22-18)23-15-8-7-13(19)10-20-15/h4-11H,3H2,1-2H3,(H,20,21,22,23).
What are the key properties of 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 384.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).