6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine

C13H16N6O2 — CID 4602007

IUPAC6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N6O2/c1-3-8-11(12(14)18-13(15)17-8)7-4-5-9(16-2)10(6-7)19(20)21/h4-6,16H,3H2,1-2H3,(H4,14,15,17,18)
InChIKeyUEBWOKUSTFIFOC-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.82
Rot. Bonds4

About 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine

6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine (PubChem CID 4602007) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine
PubChem CID4602007
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N6O2/c1-3-8-11(12(14)18-13(15)17-8)7-4-5-9(16-2)10(6-7)19(20)21/h4-6,16H,3H2,1-2H3,(H4,14,15,17,18)
InChIKeyUEBWOKUSTFIFOC-UHFFFAOYSA-N
XLogP1.82
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine (CID 4602007) is 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine?
The InChIKey is UEBWOKUSTFIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-3-8-11(12(14)18-13(15)17-8)7-4-5-9(16-2)10(6-7)19(20)21/h4-6,16H,3H2,1-2H3,(H4,14,15,17,18).
What are the key properties of 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine has a molecular weight of 288.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-(methylamino)-3-nitrophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 4602007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).