5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one

C14H12ClF2N3O2 — CID 141127824

IUPAC5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILESC=CCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)[nH]1
InChIInChI=1S/C14H12ClF2N3O2/c1-2-5-18-14-19-12(21)11(15)13(20-14)22-7-8-3-4-9(16)6-10(8)17/h2-4,6H,1,5,7H2,(H2,18,19,20,21)
InChIKeyVQIDKBNRROZYRL-UHFFFAOYSA-N
MW327.72 g/mol
LogP2.88
Rot. Bonds6

About 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one

5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 141127824) has the molecular formula C14H12ClF2N3O2 and a molecular weight of 327.72 g/mol. Its IUPAC name is 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one
PubChem CID141127824
Molecular FormulaC14H12ClF2N3O2
Molecular Weight327.72 g/mol
Exact Mass327.06
IUPAC Name5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one
SMILESC=CCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)[nH]1
InChIInChI=1S/C14H12ClF2N3O2/c1-2-5-18-14-19-12(21)11(15)13(20-14)22-7-8-3-4-9(16)6-10(8)17/h2-4,6H,1,5,7H2,(H2,18,19,20,21)
InChIKeyVQIDKBNRROZYRL-UHFFFAOYSA-N
XLogP2.88
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 11561029
CID 11561029
CID 11596857
CID 11596857
CID 11625832
CID 11625832
CID 11690187
CID 11690187
CID 21089326
CID 21089326
CID 69352173
CID 69352173
CID 69352415
CID 69352415
CID 69352803
CID 69352803
CID 69353134
CID 69353134
CID 69353559
CID 69353559
CID 69353762
CID 69353762
CID 69353897
CID 69353897

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one (CID 141127824) is 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one is C=CCNc1nc(OCc2ccc(F)cc2F)c(Cl)c(=O)[nH]1.
What is the InChIKey of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is VQIDKBNRROZYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O2/c1-2-5-18-14-19-12(21)11(15)13(20-14)22-7-8-3-4-9(16)6-10(8)17/h2-4,6H,1,5,7H2,(H2,18,19,20,21).
What are the key properties of 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one?
5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 327.72 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2,4-difluorophenyl)methoxy]-2-(prop-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 141127824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).