2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

C13H14F3N3O2 — CID 138016792

IUPAC2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-2-1-5-19(9)12(21)8-6-10(20)18-11(17-8)7-3-4-7/h6-7,9H,1-5H2,(H,17,18,20)/t9-/m0/s1
InChIKeyRDJGUXMSDVPBHO-VIFPVBQESA-N
MW301.27 g/mol
LogP1.81
Rot. Bonds2

About 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one

2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 138016792) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID138016792
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)9-2-1-5-19(9)12(21)8-6-10(20)18-11(17-8)7-3-4-7/h6-7,9H,1-5H2,(H,17,18,20)/t9-/m0/s1
InChIKeyRDJGUXMSDVPBHO-VIFPVBQESA-N
XLogP1.81
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 164633584
CID 164633584
CID 136103098
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CID 136103118
CID 136103118
CID 136103267
CID 136103267
CID 136103309
CID 136103309
CID 138004853
CID 138004853
CID 138005041
CID 138005041
CID 138035552
CID 138035552
CID 154845666
CID 154845666
CID 167916802
CID 167916802
CID 165411645
CID 165411645
CID 136236041
CID 136236041

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one (CID 138016792) is 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is RDJGUXMSDVPBHO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)9-2-1-5-19(9)12(21)8-6-10(20)18-11(17-8)7-3-4-7/h6-7,9H,1-5H2,(H,17,18,20)/t9-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 301.27 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(2S)-2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 138016792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).