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

C17H15ClN6O4 — CID 23495058

IUPAC6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H15ClN6O4/c1-27-10-5-6-11(13(8-10)28-2)22-16-14(24(25)26)17(21-9-20-16)23-12-4-3-7-19-15(12)18/h3-9H,1-2H3,(H2,20,21,22,23)
InChIKeyZSLOPSPFRTYFGP-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.94
Rot. Bonds7

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

6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23495058) has the molecular formula C17H15ClN6O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23495058
Molecular FormulaC17H15ClN6O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C17H15ClN6O4/c1-27-10-5-6-11(13(8-10)28-2)22-16-14(24(25)26)17(21-9-20-16)23-12-4-3-7-19-15(12)18/h3-9H,1-2H3,(H2,20,21,22,23)
InChIKeyZSLOPSPFRTYFGP-UHFFFAOYSA-N
XLogP3.94
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-3-pyridinyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23487047
4-N-(2-chloro-3-pyridinyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22539023
4-N,6-N-bis(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494751
4-N-(2,4-dimethoxyphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23494962
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
4-N-(2,4-dimethoxyphenyl)-6-N-(3-methoxypropyl)-5-nitropyrimidine-4,6-diamine
CID 23494920
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23494986
6-N-(4-butylphenyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478456
4-N-(2,4-dimethoxyphenyl)-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 23480122
N-(2-chloro-3-pyridinyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537398
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23495058) is 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(Nc3cccnc3Cl)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZSLOPSPFRTYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4/c1-27-10-5-6-11(13(8-10)28-2)22-16-14(24(25)26)17(21-9-20-16)23-12-4-3-7-19-15(12)18/h3-9H,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 402.80 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chloro-3-pyridinyl)-4-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).