ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine

C13H28N6 — CID 142467806

IUPACethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine
SMILESCC.CCCN.[H]/N=C(\C)c1c(N)ncnc1NCC
InChIInChI=1S/C8H13N5.C3H9N.C2H6/c1-3-11-8-6(5(2)9)7(10)12-4-13-8;1-2-3-4;1-2/h4,9H,3H2,1-2H3,(H3,10,11,12,13);2-4H2,1H3;1-2H3/b9-5+;;
InChIKeyOJLKJLRFZUJMRS-KJDUPKRESA-N
MW268.41 g/mol
LogP2.26
Rot. Bonds4

About ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine

ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine (PubChem CID 142467806) has the molecular formula C13H28N6 and a molecular weight of 268.41 g/mol. Its IUPAC name is ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine.

Molecular Properties

Compound Nameethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine
PubChem CID142467806
Molecular FormulaC13H28N6
Molecular Weight268.41 g/mol
Exact Mass268.24
IUPAC Nameethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine
SMILESCC.CCCN.[H]/N=C(\C)c1c(N)ncnc1NCC
InChIInChI=1S/C8H13N5.C3H9N.C2H6/c1-3-11-8-6(5(2)9)7(10)12-4-13-8;1-2-3-4;1-2/h4,9H,3H2,1-2H3,(H3,10,11,12,13);2-4H2,1H3;1-2H3/b9-5+;;
InChIKeyOJLKJLRFZUJMRS-KJDUPKRESA-N
XLogP2.26
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine?
The IUPAC name of ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine (CID 142467806) is ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine.
What is the SMILES notation for ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine?
The canonical SMILES for ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine is CC.CCCN.[H]/N=C(\C)c1c(N)ncnc1NCC.
What is the InChIKey of ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine?
The InChIKey is OJLKJLRFZUJMRS-KJDUPKRESA-N. The full InChI is InChI=1S/C8H13N5.C3H9N.C2H6/c1-3-11-8-6(5(2)9)7(10)12-4-13-8;1-2-3-4;1-2/h4,9H,3H2,1-2H3,(H3,10,11,12,13);2-4H2,1H3;1-2H3/b9-5+;;.
What are the key properties of ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine?
ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine has a molecular weight of 268.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethanimidoyl-4-N-ethylpyrimidine-4,6-diamine;propan-1-amine is sourced from PubChem (CID 142467806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).