(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one

C17H17N3O3 — CID 127052872

IUPAC(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one
SMILESCOc1ccc2c(c1)OC/C(=C\c1cnc(N(C)C)nc1)C2=O
InChIInChI=1S/C17H17N3O3/c1-20(2)17-18-8-11(9-19-17)6-12-10-23-15-7-13(22-3)4-5-14(15)16(12)21/h4-9H,10H2,1-3H3/b12-6+
InChIKeyQDKJGFPTZSZHPZ-WUXMJOGZSA-N
MW311.34 g/mol
LogP2.21
Rot. Bonds3

About (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one

(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one (PubChem CID 127052872) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one
PubChem CID127052872
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one
SMILESCOc1ccc2c(c1)OC/C(=C\c1cnc(N(C)C)nc1)C2=O
InChIInChI=1S/C17H17N3O3/c1-20(2)17-18-8-11(9-19-17)6-12-10-23-15-7-13(22-3)4-5-14(15)16(12)21/h4-9H,10H2,1-3H3/b12-6+
InChIKeyQDKJGFPTZSZHPZ-WUXMJOGZSA-N
XLogP2.21
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Acetophenone, 4-(2,4-diamino-5-pyrimidinylmethyl)-2,6-dimethoxy-
CID 41524
7-(3-(4-(2-Pyridinyl)-1-piperazinyl)propoxy)-4H-1-benzopyran-4-one
CID 147080
4-Methyl-7-{3-[4-(2-pyrimidinyl)-1-piperazinyl]propoxy}coumarin
CID 44294687
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
CID 127050122
1-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155523039
1-[4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]ethanone
CID 155532308
1-[4-[3-(4-Pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155541779
7,8-Dihydroxy-2-pyrimidin-5-ylchromen-4-one
CID 44624870
4-Propyl-7-pyrimidin-2-yloxychromen-2-one
CID 2099264
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-en-1-one
CID 40068216
1-[4-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one
CID 155522294
N-[3-(3-methoxyphenoxy)propyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-N-methylpyrimidine-5-carboxamide
CID 168280247

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one?
The IUPAC name of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one (CID 127052872) is (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one.
What is the SMILES notation for (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one?
The canonical SMILES for (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one is COc1ccc2c(c1)OC/C(=C\c1cnc(N(C)C)nc1)C2=O.
What is the InChIKey of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one?
The InChIKey is QDKJGFPTZSZHPZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-20(2)17-18-8-11(9-19-17)6-12-10-23-15-7-13(22-3)4-5-14(15)16(12)21/h4-9H,10H2,1-3H3/b12-6+.
What are the key properties of (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one?
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one is sourced from PubChem (CID 127052872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).