[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite

C16H16FN3O2S — CID 136982595

IUPAC[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite
SMILESCc1nc(C(=O)N[C@@H](c2ccc(SF)cc2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C16H16FN3O2S/c1-9-18-13(8-14(21)19-9)16(22)20-15(10-2-3-10)11-4-6-12(23-17)7-5-11/h4-8,10,15H,2-3H2,1H3,(H,20,22)(H,18,19,21)/t15-/m1/s1
InChIKeyQBYCFIKEVSJYNO-OAHLLOKOSA-N
MW333.39 g/mol
LogP2.94
Rot. Bonds5

About [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite

[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite (PubChem CID 136982595) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite
PubChem CID136982595
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite
SMILESCc1nc(C(=O)N[C@@H](c2ccc(SF)cc2)C2CC2)cc(=O)[nH]1
InChIInChI=1S/C16H16FN3O2S/c1-9-18-13(8-14(21)19-9)16(22)20-15(10-2-3-10)11-4-6-12(23-17)7-5-11/h4-8,10,15H,2-3H2,1H3,(H,20,22)(H,18,19,21)/t15-/m1/s1
InChIKeyQBYCFIKEVSJYNO-OAHLLOKOSA-N
XLogP2.94
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite (CID 136982595) is [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite is Cc1nc(C(=O)N[C@@H](c2ccc(SF)cc2)C2CC2)cc(=O)[nH]1.
What is the InChIKey of [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite?
The InChIKey is QBYCFIKEVSJYNO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-9-18-13(8-14(21)19-9)16(22)20-15(10-2-3-10)11-4-6-12(23-17)7-5-11/h4-8,10,15H,2-3H2,1H3,(H,20,22)(H,18,19,21)/t15-/m1/s1.
What are the key properties of [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite?
[4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite has a molecular weight of 333.39 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-cyclopropyl-[(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)amino]methyl]phenyl] thiohypofluorite is sourced from PubChem (CID 136982595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).