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

C16H19N5O4 — CID 23488741

IUPACmethyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCN(CC)c1ncnc(Nc2ccc(C(=O)OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-4-20(5-2)15-13(21(23)24)14(17-10-18-15)19-12-8-6-11(7-9-12)16(22)25-3/h6-10H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyRNPDMCVLRSAUDS-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.76
Rot. Bonds7

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

methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 23488741) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
PubChem CID23488741
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Namemethyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
SMILESCCN(CC)c1ncnc(Nc2ccc(C(=O)OC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N5O4/c1-4-20(5-2)15-13(21(23)24)14(17-10-18-15)19-12-8-6-11(7-9-12)16(22)25-3/h6-10H,4-5H2,1-3H3,(H,17,18,19)
InChIKeyRNPDMCVLRSAUDS-UHFFFAOYSA-N
XLogP2.76
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.76
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

N-[4-[[6-[ethyl(2-hydroxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493220
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
methyl 4-[[6-[(4-methylphenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533710
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
2-[ethyl-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]ethanol
CID 23481948
4-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23489023
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-[[6-[3,5-bis(methoxycarbonyl)anilino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23486438
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
methyl 4-[[6-[(5-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533762
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate (CID 23488741) is methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is CCN(CC)c1ncnc(Nc2ccc(C(=O)OC)cc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
The InChIKey is RNPDMCVLRSAUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-4-20(5-2)15-13(21(23)24)14(17-10-18-15)19-12-8-6-11(7-9-12)16(22)25-3/h6-10H,4-5H2,1-3H3,(H,17,18,19).
What are the key properties of methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 345.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 23488741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).