5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one

C10H6ClF2N3O — CID 136970575

IUPAC5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C10H6ClF2N3O/c11-8-9(14-4-15-10(8)17)16-5-1-2-6(12)7(13)3-5/h1-4H,(H2,14,15,16,17)
InChIKeyVLUNQYUFASWULZ-UHFFFAOYSA-N
MW257.63 g/mol
LogP2.45
Rot. Bonds2

About 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one

5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one (PubChem CID 136970575) has the molecular formula C10H6ClF2N3O and a molecular weight of 257.63 g/mol. Its IUPAC name is 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one
PubChem CID136970575
Molecular FormulaC10H6ClF2N3O
Molecular Weight257.63 g/mol
Exact Mass257.02
IUPAC Name5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2ccc(F)c(F)c2)c1Cl
InChIInChI=1S/C10H6ClF2N3O/c11-8-9(14-4-15-10(8)17)16-5-1-2-6(12)7(13)3-5/h1-4H,(H2,14,15,16,17)
InChIKeyVLUNQYUFASWULZ-UHFFFAOYSA-N
XLogP2.45
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one (CID 136970575) is 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2ccc(F)c(F)c2)c1Cl.
What is the InChIKey of 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one?
The InChIKey is VLUNQYUFASWULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O/c11-8-9(14-4-15-10(8)17)16-5-1-2-6(12)7(13)3-5/h1-4H,(H2,14,15,16,17).
What are the key properties of 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one?
5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one has a molecular weight of 257.63 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3,4-difluoroanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).