(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one

C16H15N3O2 — CID 127050122

IUPAC(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
SMILESCN(C)c1ncc(/C=C2\COc3ccccc3C2=O)cn1
InChIInChI=1S/C16H15N3O2/c1-19(2)16-17-8-11(9-18-16)7-12-10-21-14-6-4-3-5-13(14)15(12)20/h3-9H,10H2,1-2H3/b12-7+
InChIKeyWWDRRYHOPRVVFB-KPKJPENVSA-N
MW281.32 g/mol
LogP2.20
Rot. Bonds2

About (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one

(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one (PubChem CID 127050122) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
PubChem CID127050122
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
SMILESCN(C)c1ncc(/C=C2\COc3ccccc3C2=O)cn1
InChIInChI=1S/C16H15N3O2/c1-19(2)16-17-8-11(9-18-16)7-12-10-21-14-6-4-3-5-13(14)15(12)20/h3-9H,10H2,1-2H3/b12-7+
InChIKeyWWDRRYHOPRVVFB-KPKJPENVSA-N
XLogP2.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.20
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-[3-(2-Pyrimidinyloxy)phenyl]-1-ethanone
CID 2764392
[4-Amino-2-(piperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10449125
1-[4-[4-Amino-5-(2-ethoxybenzoyl)pyrimidin-2-ylamino]piperidin-1-yl]ethanone
CID 11975205
[4-Amino-2-(1-methylpiperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975204
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
1-{4-[2-(2-Pyrimidinylthio)ethoxy]phenyl}-1-propanone
CID 2199948
6-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one
CID 14809101
(2-Methoxyphenyl){1-[4-(pyrimidin-2-yloxy)benzyl]piperidin-3-yl}methanone
CID 16189869
(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
CID 127048829
(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
CID 127051347
1-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155523039

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
The IUPAC name of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one (CID 127050122) is (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one is CN(C)c1ncc(/C=C2\COc3ccccc3C2=O)cn1.
What is the InChIKey of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
The InChIKey is WWDRRYHOPRVVFB-KPKJPENVSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-19(2)16-17-8-11(9-18-16)7-12-10-21-14-6-4-3-5-13(14)15(12)20/h3-9H,10H2,1-2H3/b12-7+.
What are the key properties of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one has a molecular weight of 281.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one is sourced from PubChem (CID 127050122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).