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

C16H13Cl2N3O2 — CID 127048829

IUPAC(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
SMILESCN(C)c1ncc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1
InChIInChI=1S/C16H13Cl2N3O2/c1-21(2)16-19-6-9(7-20-16)3-10-8-23-13-5-11(17)4-12(18)14(13)15(10)22/h3-7H,8H2,1-2H3/b10-3+
InChIKeyAPOSPQWHQSODCD-XCVCLJGOSA-N
MW350.21 g/mol
LogP3.51
Rot. Bonds2

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

(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one (PubChem CID 127048829) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
PubChem CID127048829
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
SMILESCN(C)c1ncc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1
InChIInChI=1S/C16H13Cl2N3O2/c1-21(2)16-19-6-9(7-20-16)3-10-8-23-13-5-11(17)4-12(18)14(13)15(10)22/h3-7H,8H2,1-2H3/b10-3+
InChIKeyAPOSPQWHQSODCD-XCVCLJGOSA-N
XLogP3.51
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
The IUPAC name of (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one (CID 127048829) is (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one.
What is the SMILES notation for (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
The canonical SMILES for (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one is CN(C)c1ncc(/C=C2\COc3cc(Cl)cc(Cl)c3C2=O)cn1.
What is the InChIKey of (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
The InChIKey is APOSPQWHQSODCD-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c1-21(2)16-19-6-9(7-20-16)3-10-8-23-13-5-11(17)4-12(18)14(13)15(10)22/h3-7H,8H2,1-2H3/b10-3+.
What are the key properties of (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one?
(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one has a molecular weight of 350.21 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one is sourced from PubChem (CID 127048829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).