ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate

C21H29N5O4 — CID 23493077

IUPACethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N5O4/c1-6-30-21(27)16-9-7-8-10-17(16)24-19-18(26(28)29)20(23-13-22-19)25(11-14(2)3)12-15(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,22,23,24)
InChIKeyNPQZSGMJWMMXRT-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.42
Rot. Bonds10

About ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23493077) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23493077
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nameethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N5O4/c1-6-30-21(27)16-9-7-8-10-17(16)24-19-18(26(28)29)20(23-13-22-19)25(11-14(2)3)12-15(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,22,23,24)
InChIKeyNPQZSGMJWMMXRT-UHFFFAOYSA-N
XLogP4.42
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 2-[[6-(2-methoxycarbonyl-N-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538856
ethyl 2-[[6-[4-(2-methylpropoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533891
6-N-(2-chlorophenyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23492976
ethyl 2-[[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538613
ethyl 2-[[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22537012
ethyl 2-[[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22534196
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22525841
ethyl 2-[[6-[2-(2-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22535827
ethyl 2-[[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]amino]benzoate
CID 22529138
ethyl 2-[[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzoate
CID 22537681
ethyl 2-[[6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23479316
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 23493077) is ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ncnc(N(CC(C)C)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is NPQZSGMJWMMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-6-30-21(27)16-9-7-8-10-17(16)24-19-18(26(28)29)20(23-13-22-19)25(11-14(2)3)12-15(4)5/h7-10,13-15H,6,11-12H2,1-5H3,(H,22,23,24).
What are the key properties of ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 415.49 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[bis(2-methylpropyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23493077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).