2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone

C17H20N4O2 — CID 36846379

IUPAC2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone
SMILESCc1nccc(-c2cccc(NCC(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C17H20N4O2/c1-13-18-6-5-16(20-13)14-3-2-4-15(11-14)19-12-17(22)21-7-9-23-10-8-21/h2-6,11,19H,7-10,12H2,1H3
InChIKeyKQBAWHTUQZJTFM-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.72
Rot. Bonds4

About 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone

2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone (PubChem CID 36846379) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone
PubChem CID36846379
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone
SMILESCc1nccc(-c2cccc(NCC(=O)N3CCOCC3)c2)n1
InChIInChI=1S/C17H20N4O2/c1-13-18-6-5-16(20-13)14-3-2-4-15(11-14)19-12-17(22)21-7-9-23-10-8-21/h2-6,11,19H,7-10,12H2,1H3
InChIKeyKQBAWHTUQZJTFM-UHFFFAOYSA-N
XLogP1.72
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone (CID 36846379) is 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone is Cc1nccc(-c2cccc(NCC(=O)N3CCOCC3)c2)n1.
What is the InChIKey of 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone?
The InChIKey is KQBAWHTUQZJTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-13-18-6-5-16(20-13)14-3-2-4-15(11-14)19-12-17(22)21-7-9-23-10-8-21/h2-6,11,19H,7-10,12H2,1H3.
What are the key properties of 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone?
2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone has a molecular weight of 312.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpyrimidin-4-yl)anilino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 36846379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).