4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one

C13H21N5O — CID 102887788

IUPAC4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1ncc(C)c(N2CCCN(C)C(=O)C2)n1
InChIInChI=1S/C13H21N5O/c1-4-14-13-15-8-10(2)12(16-13)18-7-5-6-17(3)11(19)9-18/h8H,4-7,9H2,1-3H3,(H,14,15,16)
InChIKeyLQYCGFHNXQYVGV-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.89
Rot. Bonds3

About 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one

4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102887788) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
PubChem CID102887788
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1ncc(C)c(N2CCCN(C)C(=O)C2)n1
InChIInChI=1S/C13H21N5O/c1-4-14-13-15-8-10(2)12(16-13)18-7-5-6-17(3)11(19)9-18/h8H,4-7,9H2,1-3H3,(H,14,15,16)
InChIKeyLQYCGFHNXQYVGV-UHFFFAOYSA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one (CID 102887788) is 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is CCNc1ncc(C)c(N2CCCN(C)C(=O)C2)n1.
What is the InChIKey of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is LQYCGFHNXQYVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-4-14-13-15-8-10(2)12(16-13)18-7-5-6-17(3)11(19)9-18/h8H,4-7,9H2,1-3H3,(H,14,15,16).
What are the key properties of 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one?
4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102887788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).