2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C14H15F2N3OS — CID 63809390

IUPAC2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(F)c(Sc2nccc(=O)[nH]2)c(F)c1
InChIInChI=1S/C14H15F2N3OS/c1-8(2)18-7-9-5-10(15)13(11(16)6-9)21-14-17-4-3-12(20)19-14/h3-6,8,18H,7H2,1-2H3,(H,17,19,20)
InChIKeySAJINCHAWUZKEH-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.70
Rot. Bonds5

About 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 63809390) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID63809390
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(F)c(Sc2nccc(=O)[nH]2)c(F)c1
InChIInChI=1S/C14H15F2N3OS/c1-8(2)18-7-9-5-10(15)13(11(16)6-9)21-14-17-4-3-12(20)19-14/h3-6,8,18H,7H2,1-2H3,(H,17,19,20)
InChIKeySAJINCHAWUZKEH-UHFFFAOYSA-N
XLogP2.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-bromophenyl)sulfanyl-3,5-difluorophenyl]methyl]propan-2-amine
CID 63808869
2-[5-[(propan-2-ylamino)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-1H-pyrimidin-6-one
CID 63809912
N-[(4-ethylsulfanyl-3,5-difluorophenyl)methyl]propan-2-amine
CID 63807110
N-[[3-fluoro-4-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 106926423
N-[(3-fluoro-4-pyrimidin-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63805505
2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 115507599
2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63814474
2-[5-chloro-2-[(cyclopropylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 114864238
2-[2-(ethylamino)-5-fluoropyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893235
5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 63802028
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
2-[[3-methyl-5-(propylaminomethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 80640625

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 63809390) is 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one is CC(C)NCc1cc(F)c(Sc2nccc(=O)[nH]2)c(F)c1.
What is the InChIKey of 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SAJINCHAWUZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-8(2)18-7-9-5-10(15)13(11(16)6-9)21-14-17-4-3-12(20)19-14/h3-6,8,18H,7H2,1-2H3,(H,17,19,20).
What are the key properties of 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 311.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63809390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).