(E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one

C11H15N3O2 — CID 134427632

IUPAC(E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc(C)c1C(=O)/C=C/N(C)C
InChIInChI=1S/C11H15N3O2/c1-8-10(9(15)5-6-14(2)3)11(16-4)13-7-12-8/h5-7H,1-4H3/b6-5+
InChIKeyFGVDXVYHLWXHCR-AATRIKPKSA-N
MW221.26 g/mol
LogP1.05
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one (PubChem CID 134427632) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one
PubChem CID134427632
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name(E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one
SMILESCOc1ncnc(C)c1C(=O)/C=C/N(C)C
InChIInChI=1S/C11H15N3O2/c1-8-10(9(15)5-6-14(2)3)11(16-4)13-7-12-8/h5-7H,1-4H3/b6-5+
InChIKeyFGVDXVYHLWXHCR-AATRIKPKSA-N
XLogP1.05
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-Difluoropropoxy)-6-ethylpyrimidin-5-yl]ethanone
CID 154949232
4,7-Dimethylpyrano[2,3-d]pyrimidin-5-one
CID 117960309
Ethane;1-(4-methoxy-6-methylpyrimidin-5-yl)ethanone
CID 145128595
5-acetyl-4-methoxy-1H-pyrimidin-6-one;1-(4-methoxy-6-methylpyrimidin-5-yl)ethanone
CID 167544580
1-(4-Methoxy-6-methylpyrimidin-5-yl)ethanone
CID 82652516
1-(4-Ethyl-6-methoxypyrimidin-5-yl)ethanone
CID 82654252
1-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)ethanone
CID 82656419
1-(4-Methoxy-6-propan-2-ylpyrimidin-5-yl)ethanone
CID 82656977
1-(4-Methoxy-6-methylpyrimidin-5-yl)-2-(methylamino)ethanone
CID 82657250
3-Amino-1-(4-methoxy-6-methylpyrimidin-5-yl)propan-1-one
CID 82657255
2-Amino-1-(4-ethyl-6-methoxypyrimidin-5-yl)ethanone
CID 82657270
1-(2,4-Dimethoxy-6-methylpyrimidin-5-yl)ethanone
CID 82657589

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one (CID 134427632) is (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one is COc1ncnc(C)c1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one?
The InChIKey is FGVDXVYHLWXHCR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-8-10(9(15)5-6-14(2)3)11(16-4)13-7-12-8/h5-7H,1-4H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one has a molecular weight of 221.26 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(4-methoxy-6-methylpyrimidin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 134427632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).