3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one

C19H22F2N4O2 — CID 58284075

IUPAC3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one
SMILESCc1cnc(CC(=O)[C@H](CC2CCCC2)n2cnc(C(F)F)cc2=O)cn1
InChIInChI=1S/C19H22F2N4O2/c1-12-9-23-14(10-22-12)7-17(26)16(6-13-4-2-3-5-13)25-11-24-15(19(20)21)8-18(25)27/h8-11,13,16,19H,2-7H2,1H3/t16-/m0/s1
InChIKeyNRAADBJWEBKVQL-INIZCTEOSA-N
MW376.41 g/mol
LogP3.21
Rot. Bonds7

About 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one

3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one (PubChem CID 58284075) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one
PubChem CID58284075
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one
SMILESCc1cnc(CC(=O)[C@H](CC2CCCC2)n2cnc(C(F)F)cc2=O)cn1
InChIInChI=1S/C19H22F2N4O2/c1-12-9-23-14(10-22-12)7-17(26)16(6-13-4-2-3-5-13)25-11-24-15(19(20)21)8-18(25)27/h8-11,13,16,19H,2-7H2,1H3/t16-/m0/s1
InChIKeyNRAADBJWEBKVQL-INIZCTEOSA-N
XLogP3.21
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one (CID 58284075) is 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one is Cc1cnc(CC(=O)[C@H](CC2CCCC2)n2cnc(C(F)F)cc2=O)cn1.
What is the InChIKey of 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one?
The InChIKey is NRAADBJWEBKVQL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-12-9-23-14(10-22-12)7-17(26)16(6-13-4-2-3-5-13)25-11-24-15(19(20)21)8-18(25)27/h8-11,13,16,19H,2-7H2,1H3/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one?
3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one has a molecular weight of 376.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-cyclopentyl-4-(5-methylpyrazin-2-yl)-3-oxobutan-2-yl]-6-(difluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 58284075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).