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

C18H16N6O4 — CID 22533762

IUPACmethyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O4/c1-11-3-8-14(19-9-11)23-17-15(24(26)27)16(20-10-21-17)22-13-6-4-12(5-7-13)18(25)28-2/h3-10H,1-2H3,(H2,19,20,21,22,23)
InChIKeySCEDVIZTQQFLRC-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.36
Rot. Bonds6

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

methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533762) has the molecular formula C18H16N6O4 and a molecular weight of 380.36 g/mol. Its IUPAC name is methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID22533762
Molecular FormulaC18H16N6O4
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Namemethyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N6O4/c1-11-3-8-14(19-9-11)23-17-15(24(26)27)16(20-10-21-17)22-13-6-4-12(5-7-13)18(25)28-2/h3-10H,1-2H3,(H2,19,20,21,22,23)
InChIKeySCEDVIZTQQFLRC-UHFFFAOYSA-N
XLogP3.36
TPSA132.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.36
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 methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

6-N-(4-chlorophenyl)-4-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22533008
dimethyl 5-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486341
4-N-(5-methyl-2-pyridinyl)-5-nitro-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 22538256
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533710
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
1-[4-[[6-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 22532835
6-hydrazinyl-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22534751
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
methyl 4-[[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533720
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533762) is methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3ccc(C)cn3)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is SCEDVIZTQQFLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4/c1-11-3-8-14(19-9-11)23-17-15(24(26)27)16(20-10-21-17)22-13-6-4-12(5-7-13)18(25)28-2/h3-10H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 380.36 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).