4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine

C13H15N5O3 — CID 106262701

IUPAC4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1nc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-21-11-5-3-2-4-9(11)6-7-15-12-10(18(19)20)8-16-13(14)17-12/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)
InChIKeyGWFRHJFYNIDCHQ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.63
Rot. Bonds6

About 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine

4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 106262701) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID106262701
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccccc1CCNc1nc(N)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-21-11-5-3-2-4-9(11)6-7-15-12-10(18(19)20)8-16-13(14)17-12/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17)
InChIKeyGWFRHJFYNIDCHQ-UHFFFAOYSA-N
XLogP1.63
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 106262701) is 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine is COc1ccccc1CCNc1nc(N)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is GWFRHJFYNIDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-21-11-5-3-2-4-9(11)6-7-15-12-10(18(19)20)8-16-13(14)17-12/h2-5,8H,6-7H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 289.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(2-methoxyphenyl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 106262701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).