2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide

C16H20N6O3 — CID 174473297

IUPAC2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide
SMILESCCc1c(Nc2ncc([N+](=O)[O-])c(NC)n2)ccc(C(N)=O)c1CC
InChIInChI=1S/C16H20N6O3/c1-4-9-10(5-2)12(7-6-11(9)14(17)23)20-16-19-8-13(22(24)25)15(18-3)21-16/h6-8H,4-5H2,1-3H3,(H2,17,23)(H2,18,19,20,21)
InChIKeyWEPXVKXQXUDMSB-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.39
Rot. Bonds7

About 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide

2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide (PubChem CID 174473297) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide
PubChem CID174473297
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide
SMILESCCc1c(Nc2ncc([N+](=O)[O-])c(NC)n2)ccc(C(N)=O)c1CC
InChIInChI=1S/C16H20N6O3/c1-4-9-10(5-2)12(7-6-11(9)14(17)23)20-16-19-8-13(22(24)25)15(18-3)21-16/h6-8H,4-5H2,1-3H3,(H2,17,23)(H2,18,19,20,21)
InChIKeyWEPXVKXQXUDMSB-UHFFFAOYSA-N
XLogP2.39
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methyl-2-N-(2-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 21077398
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077397
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol
CID 3615474
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
CID 52948120
2-N-(3-ethynylphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077481
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106378473
N-[[2-chloro-5-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 21077484
3-[[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]oxolan-3-ol
CID 106103295
3-[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N,2,2-trimethylpropanamide
CID 106280909
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 100912999

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide (CID 174473297) is 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide is CCc1c(Nc2ncc([N+](=O)[O-])c(NC)n2)ccc(C(N)=O)c1CC.
What is the InChIKey of 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide?
The InChIKey is WEPXVKXQXUDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-4-9-10(5-2)12(7-6-11(9)14(17)23)20-16-19-8-13(22(24)25)15(18-3)21-16/h6-8H,4-5H2,1-3H3,(H2,17,23)(H2,18,19,20,21).
What are the key properties of 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide?
2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide has a molecular weight of 344.38 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 174473297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).