(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one

C18H15F2N3O2 — CID 47072958

IUPAC(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one
SMILESO=C1/C(=C\c2cnc(N3CCCC3)nc2)COc2c(F)cc(F)cc21
InChIInChI=1S/C18H15F2N3O2/c19-13-6-14-16(24)12(10-25-17(14)15(20)7-13)5-11-8-21-18(22-9-11)23-3-1-2-4-23/h5-9H,1-4,10H2/b12-5-
InChIKeyGODJFLRMUPBAMD-XGICHPGQSA-N
MW343.33 g/mol
LogP3.01
Rot. Bonds2

About (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one

(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one (PubChem CID 47072958) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one
PubChem CID47072958
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Name(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one
SMILESO=C1/C(=C\c2cnc(N3CCCC3)nc2)COc2c(F)cc(F)cc21
InChIInChI=1S/C18H15F2N3O2/c19-13-6-14-16(24)12(10-25-17(14)15(20)7-13)5-11-8-21-18(22-9-11)23-3-1-2-4-23/h5-9H,1-4,10H2/b12-5-
InChIKeyGODJFLRMUPBAMD-XGICHPGQSA-N
XLogP3.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butoxy]chromen-4-one
CID 14809101
(3E)-5,7-dichloro-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
CID 127048829
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]chromen-4-one
CID 127050122
(3E)-3-[[6-(dimethylamino)-3-pyridinyl]methylidene]chromen-4-one
CID 127051347
(7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)(2-ethoxyphenyl)methanone
CID 72719396
(3E)-3-[(2-aminopyrimidin-5-yl)methylidene]chromen-4-one
CID 127050454
(3E)-3-[[2-(dimethylamino)pyrimidin-5-yl]methylidene]-7-methoxychromen-4-one
CID 127052872
3-(2,4-Dimethoxypyrimidin-5-yl)-1-(2-methoxyphenyl)prop-2-yn-1-one
CID 393735
(5-Fluoro-2-methoxyphenyl)(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone
CID 45206328
N-((1-(5-fluoropyrimidin-2-yl)piperidin-4-yl)methyl)-4-oxo-4H-chromene-2-carboxamide
CID 91814095
methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate
CID 10202142
N-[[6-fluoro-8-(2-furanyl)-3,4-dihydro-2H-1-benzopyran-2-yl]methyl]-N'-2-pyrimidinyl-1,3-propanediamine
CID 18694147

Frequently Asked Questions

What is the IUPAC name of (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one?
The IUPAC name of (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one (CID 47072958) is (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one.
What is the SMILES notation for (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one?
The canonical SMILES for (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one is O=C1/C(=C\c2cnc(N3CCCC3)nc2)COc2c(F)cc(F)cc21.
What is the InChIKey of (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one?
The InChIKey is GODJFLRMUPBAMD-XGICHPGQSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c19-13-6-14-16(24)12(10-25-17(14)15(20)7-13)5-11-8-21-18(22-9-11)23-3-1-2-4-23/h5-9H,1-4,10H2/b12-5-.
What are the key properties of (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one?
(3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one has a molecular weight of 343.33 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6,8-difluoro-3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylidene]chromen-4-one is sourced from PubChem (CID 47072958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).