1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine

C11H20N4O — CID 66319691

IUPAC1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine
SMILESCCOc1cc(NCC(N)C(C)C)ncn1
InChIInChI=1S/C11H20N4O/c1-4-16-11-5-10(14-7-15-11)13-6-9(12)8(2)3/h5,7-9H,4,6,12H2,1-3H3,(H,13,14,15)
InChIKeyMBRBUYCWKAKPTA-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.27
Rot. Bonds6

About 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine

1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine (PubChem CID 66319691) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine
PubChem CID66319691
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine
SMILESCCOc1cc(NCC(N)C(C)C)ncn1
InChIInChI=1S/C11H20N4O/c1-4-16-11-5-10(14-7-15-11)13-6-9(12)8(2)3/h5,7-9H,4,6,12H2,1-3H3,(H,13,14,15)
InChIKeyMBRBUYCWKAKPTA-UHFFFAOYSA-N
XLogP1.27
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine (CID 66319691) is 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine is CCOc1cc(NCC(N)C(C)C)ncn1.
What is the InChIKey of 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine?
The InChIKey is MBRBUYCWKAKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-4-16-11-5-10(14-7-15-11)13-6-9(12)8(2)3/h5,7-9H,4,6,12H2,1-3H3,(H,13,14,15).
What are the key properties of 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine?
1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine has a molecular weight of 224.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-ethoxypyrimidin-4-yl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 66319691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).