6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine

C15H13ClN6O4 — CID 23478881

IUPAC6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2cc(C)on2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN6O4/c1-8-5-12(21-26-8)20-15-13(22(23)24)14(17-7-18-15)19-10-6-9(16)3-4-11(10)25-2/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyBNUSNKILTJMDJY-UHFFFAOYSA-N
MW376.76 g/mol
LogP3.83
Rot. Bonds6

About 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine

6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23478881) has the molecular formula C15H13ClN6O4 and a molecular weight of 376.76 g/mol. Its IUPAC name is 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID23478881
Molecular FormulaC15H13ClN6O4
Molecular Weight376.76 g/mol
Exact Mass376.07
IUPAC Name6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Cl)cc1Nc1ncnc(Nc2cc(C)on2)c1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN6O4/c1-8-5-12(21-26-8)20-15-13(22(23)24)14(17-7-18-15)19-10-6-9(16)3-4-11(10)25-2/h3-7H,1-2H3,(H2,17,18,19,20,21)
InChIKeyBNUSNKILTJMDJY-UHFFFAOYSA-N
XLogP3.83
TPSA128.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.76
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23484648
2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479032
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
6-N-(4-butoxyphenyl)-4-N-(5-chloro-2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484611
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 23484637
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
6-N-(3-chloro-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478884
6-N-(5-chloro-2-methoxyphenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23484598
4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23484714
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine (CID 23478881) is 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1ncnc(Nc2cc(C)on2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BNUSNKILTJMDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O4/c1-8-5-12(21-26-8)20-15-13(22(23)24)14(17-7-18-15)19-10-6-9(16)3-4-11(10)25-2/h3-7H,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 376.76 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23478881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).