methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate

C20H18ClN5O5 — CID 23732508

IUPACmethyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3OC)n2)ccc1Cl
InChIInChI=1S/C20H18ClN5O5/c1-11-17(26(28)29)18(24-15-6-4-5-7-16(15)30-2)25-20(22-11)23-12-8-9-14(21)13(10-12)19(27)31-3/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyLBDCDFLMZQCJQN-UHFFFAOYSA-N
MW443.85 g/mol
LogP4.63
Rot. Bonds7

About methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate

methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate (PubChem CID 23732508) has the molecular formula C20H18ClN5O5 and a molecular weight of 443.85 g/mol. Its IUPAC name is methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
PubChem CID23732508
Molecular FormulaC20H18ClN5O5
Molecular Weight443.85 g/mol
Exact Mass443.10
IUPAC Namemethyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1cc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3OC)n2)ccc1Cl
InChIInChI=1S/C20H18ClN5O5/c1-11-17(26(28)29)18(24-15-6-4-5-7-16(15)30-2)25-20(22-11)23-12-8-9-14(21)13(10-12)19(27)31-3/h4-10H,1-3H3,(H2,22,23,24,25)
InChIKeyLBDCDFLMZQCJQN-UHFFFAOYSA-N
XLogP4.63
TPSA128.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.63
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'}

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Related Compounds

N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213
2-N,4-N-bis(2-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2852163
4-N-(2-methoxyphenyl)-6-methyl-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 3097075
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
2-(2-hydroxyanilino)-6-(2-methoxyanilino)-5-nitropyrimidine-4-carboxylic acid
CID 57474633
6-methyl-2-N,4-N-bis(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3119600
N-(2-methoxyphenyl)-6-methyl-2-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 3113552
4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
6-N-(3,4-dimethylphenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484865
dimethyl 5-[[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486336
1-[4-[(4-anilino-6-methyl-5-nitropyrimidin-2-yl)amino]phenyl]ethanone
CID 3387351

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate (CID 23732508) is methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate is COC(=O)c1cc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccccc3OC)n2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
The InChIKey is LBDCDFLMZQCJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O5/c1-11-17(26(28)29)18(24-15-6-4-5-7-16(15)30-2)25-20(22-11)23-12-8-9-14(21)13(10-12)19(27)31-3/h4-10H,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate?
methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate has a molecular weight of 443.85 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 23732508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).