2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one

C13H8BrF2IN2O — CID 136920021

IUPAC2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(F)c(F)c2Br)nc(C2CC2)c1I
InChIInChI=1S/C13H8BrF2IN2O/c14-8-6(3-4-7(15)9(8)16)12-18-11(5-1-2-5)10(17)13(20)19-12/h3-5H,1-2H2,(H,18,19,20)
InChIKeyIDYDOQZXZYGRFM-UHFFFAOYSA-N
MW453.02 g/mol
LogP3.96
Rot. Bonds2

About 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one

2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136920021) has the molecular formula C13H8BrF2IN2O and a molecular weight of 453.02 g/mol. Its IUPAC name is 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136920021
Molecular FormulaC13H8BrF2IN2O
Molecular Weight453.02 g/mol
Exact Mass451.88
IUPAC Name2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(F)c(F)c2Br)nc(C2CC2)c1I
InChIInChI=1S/C13H8BrF2IN2O/c14-8-6(3-4-7(15)9(8)16)12-18-11(5-1-2-5)10(17)13(20)19-12/h3-5H,1-2H2,(H,18,19,20)
InChIKeyIDYDOQZXZYGRFM-UHFFFAOYSA-N
XLogP3.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.02
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-4-fluorophenyl)-4-cyclopentyl-5-iodo-1H-pyrimidin-6-one
CID 136729890
2-(2-bromo-3,4-difluorophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136906316
2-(3-bromo-2-pyridinyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 136999478
5-bromo-4-cyclopropyl-2-(2,5-dichlorophenyl)-1H-pyrimidin-6-one
CID 136877795
2-(3-chloro-5-fluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one
CID 137003528
4-cyclopropyl-5-iodo-2-(2-methoxy-4-methylphenyl)-1H-pyrimidin-6-one
CID 136696967
4-cyclopentyl-5-iodo-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729850
5-bromo-2-(2-chloro-4-fluorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136729610
5-bromo-4-cyclopropyl-2-(3-fluoro-4-hydroxyphenyl)-1H-pyrimidin-6-one
CID 136813643
4-cyclopropyl-5-iodo-2-(2-methylpyrazol-3-yl)-1H-pyrimidin-6-one
CID 137005324
5-bromo-2-(2-bromo-5-chlorophenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730028
4-cyclopentyl-5-iodo-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729854

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one (CID 136920021) is 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(F)c(F)c2Br)nc(C2CC2)c1I.
What is the InChIKey of 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IDYDOQZXZYGRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2IN2O/c14-8-6(3-4-7(15)9(8)16)12-18-11(5-1-2-5)10(17)13(20)19-12/h3-5H,1-2H2,(H,18,19,20).
What are the key properties of 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one?
2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 453.02 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-difluorophenyl)-4-cyclopropyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136920021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).