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

C19H18ClN5O2 — CID 23483963

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])c1C
InChIInChI=1S/C19H18ClN5O2/c1-11-6-4-8-15(12(11)2)23-18-17(25(26)27)19(22-10-21-18)24-16-9-5-7-14(20)13(16)3/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyFFXKEXIJXFHWKW-UHFFFAOYSA-N
MW383.84 g/mol
LogP5.45
Rot. Bonds5

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

4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23483963) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23483963
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])c1C
InChIInChI=1S/C19H18ClN5O2/c1-11-6-4-8-15(12(11)2)23-18-17(25(26)27)19(22-10-21-18)24-16-9-5-7-14(20)13(16)3/h4-10H,1-3H3,(H2,21,22,23,24)
InChIKeyFFXKEXIJXFHWKW-UHFFFAOYSA-N
XLogP5.45
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.84
LogP ≤ 55.45
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-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479652
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486502
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23483963) is 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3cccc(Cl)c3C)c2[N+](=O)[O-])c1C.
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is FFXKEXIJXFHWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c1-11-6-4-8-15(12(11)2)23-18-17(25(26)27)19(22-10-21-18)24-16-9-5-7-14(20)13(16)3/h4-10H,1-3H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 383.84 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23483963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).