(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C13H6Br2ClN3O2 — CID 10598795

IUPAC(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2nc(Cl)ncc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H6Br2ClN3O2/c14-8-2-5(3-9(15)10(8)20)1-6-7-4-17-13(16)19-11(7)18-12(6)21/h1-4,20H,(H,17,18,19,21)/b6-1-
InChIKeyDLQPRRZBCUXYFW-BHQIHCQQSA-N
MW431.47 g/mol
LogP3.85
Rot. Bonds1

About (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 10598795) has the molecular formula C13H6Br2ClN3O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID10598795
Molecular FormulaC13H6Br2ClN3O2
Molecular Weight431.47 g/mol
Exact Mass428.85
IUPAC Name(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESO=C1Nc2nc(Cl)ncc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H6Br2ClN3O2/c14-8-2-5(3-9(15)10(8)20)1-6-7-4-17-13(16)19-11(7)18-12(6)21/h1-4,20H,(H,17,18,19,21)/b6-1-
InChIKeyDLQPRRZBCUXYFW-BHQIHCQQSA-N
XLogP3.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-one
CID 67559789
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,4-dichlorophenyl)-1H-indol-2-one
CID 54524274
(2Z)-6-chloro-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 66556918
(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-pyridin-3-yl-1H-indol-2-one;hydrochloride
CID 56667992
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
5,7-dibromo-3-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 56984207
1-cyclohexyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849225
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-thiophen-3-yl-1H-indol-2-one
CID 54457732
3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-(2,2,2-trifluoroacetyl)-1H-indol-2-one
CID 72608342
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 78472496
(3E)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(furan-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-one
CID 67559830

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 10598795) is (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is O=C1Nc2nc(Cl)ncc2/C1=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is DLQPRRZBCUXYFW-BHQIHCQQSA-N. The full InChI is InChI=1S/C13H6Br2ClN3O2/c14-8-2-5(3-9(15)10(8)20)1-6-7-4-17-13(16)19-11(7)18-12(6)21/h1-4,20H,(H,17,18,19,21)/b6-1-.
What are the key properties of (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 431.47 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 10598795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).