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

C15H18ClN5O3 — CID 23485888

IUPAC4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2cc(Cl)ccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN5O3/c1-10-4-5-11(16)8-12(10)20-15-13(21(22)23)14(18-9-19-15)17-6-3-7-24-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,18,19,20)
InChIKeyYJBSQOQUFVKQLW-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.54
Rot. Bonds8

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

4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485888) has the molecular formula C15H18ClN5O3 and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485888
Molecular FormulaC15H18ClN5O3
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC Name4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCCCNc1ncnc(Nc2cc(Cl)ccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C15H18ClN5O3/c1-10-4-5-11(16)8-12(10)20-15-13(21(22)23)14(18-9-19-15)17-6-3-7-24-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,18,19,20)
InChIKeyYJBSQOQUFVKQLW-UHFFFAOYSA-N
XLogP3.54
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
4-N-(5-chloro-2-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 23486009
6-N-(3-methoxypropyl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 22526477
4-N-(5-chloro-2-methylphenyl)-6-N-(2-methoxyethyl)pyrimidine-4,5,6-triamine
CID 22547276
4-N-(4-ethylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23482867
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
6-N-(3-methoxypropyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22526524
N-(5-chloro-2-methylphenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23485908
ethyl 4-[[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23485905
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
N-(3-methoxypropyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526474
4-N-(5-chloro-2-methylphenyl)-5-nitro-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23486003

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine (CID 23485888) is 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is COCCCNc1ncnc(Nc2cc(Cl)ccc2C)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YJBSQOQUFVKQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3/c1-10-4-5-11(16)8-12(10)20-15-13(21(22)23)14(18-9-19-15)17-6-3-7-24-2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 351.79 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-methylphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).