4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine

C14H16N4O3 — CID 103111788

IUPAC4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
SMILESCCOc1ccnc(NCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H16N4O3/c1-3-21-13-7-8-15-14(17-13)16-9-11-5-4-6-12(10(11)2)18(19)20/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChIKeyQGFVCJLCIIEBOQ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.70
Rot. Bonds6

About 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine

4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine (PubChem CID 103111788) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
PubChem CID103111788
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
SMILESCCOc1ccnc(NCc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C14H16N4O3/c1-3-21-13-7-8-15-14(17-13)16-9-11-5-4-6-12(10(11)2)18(19)20/h4-8H,3,9H2,1-2H3,(H,15,16,17)
InChIKeyQGFVCJLCIIEBOQ-UHFFFAOYSA-N
XLogP2.70
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
CID 103111946
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
4-chloro-6-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]-1,3,5-triazin-2-amine
CID 103111884
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
4-ethoxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 115974989
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine (CID 103111788) is 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine is CCOc1ccnc(NCc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine?
The InChIKey is QGFVCJLCIIEBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-21-13-7-8-15-14(17-13)16-9-11-5-4-6-12(10(11)2)18(19)20/h4-8H,3,9H2,1-2H3,(H,15,16,17).
What are the key properties of 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine?
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine has a molecular weight of 288.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 103111788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).