1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione

C12H16F2N2O3 — CID 101334214

IUPAC1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C[C@@H]2[C@@H](CCCO)C2(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16F2N2O3/c1-7-5-16(11(19)15-10(7)18)6-9-8(3-2-4-17)12(9,13)14/h5,8-9,17H,2-4,6H2,1H3,(H,15,18,19)/t8-,9-/m1/s1
InChIKeyGITWQCLLSDPYKT-RKDXNWHRSA-N
MW274.27 g/mol
LogP0.50
Rot. Bonds5

About 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione

1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione (PubChem CID 101334214) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
PubChem CID101334214
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(C[C@@H]2[C@@H](CCCO)C2(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16F2N2O3/c1-7-5-16(11(19)15-10(7)18)6-9-8(3-2-4-17)12(9,13)14/h5,8-9,17H,2-4,6H2,1H3,(H,15,18,19)/t8-,9-/m1/s1
InChIKeyGITWQCLLSDPYKT-RKDXNWHRSA-N
XLogP0.50
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[[(1S,2R,4R)-2-hydroxy-4-(hydroxymethyl)cyclobutyl]methyl]-5-methylpyrimidine-2,4-dione
CID 11447810
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 712759
1-[[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 10801040
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409
1-[[(3S,5R)-5-(hydroxymethyl)-2-methyl-1,2-oxazolidin-3-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 102310039
5-methyl-1-(2-methylsulfanylethyl)pyrimidine-2,4-dione
CID 20727875
1-[[(1S,2S,4S,7R)-2-chloro-5-hydroxy-7-bicyclo[2.2.1]heptanyl]methyl]-5-methylpyrimidine-2,4-dione
CID 158504531
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]aziridin-1-yl]methylphosphonic acid
CID 501412
1-[3-(1-hydroxycyclopropyl)propyl]-5-methylpyrimidine-2,4-dione
CID 10585230
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
1-[(E)-5-fluoro-3-(hydroxymethyl)pent-2-enyl]-5-methylpyrimidine-2,4-dione
CID 70964470
tert-butyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate;ethane
CID 144939598

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione (CID 101334214) is 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione is Cc1cn(C[C@@H]2[C@@H](CCCO)C2(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is GITWQCLLSDPYKT-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-7-5-16(11(19)15-10(7)18)6-9-8(3-2-4-17)12(9,13)14/h5,8-9,17H,2-4,6H2,1H3,(H,15,18,19)/t8-,9-/m1/s1.
What are the key properties of 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione?
1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 274.27 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,3R)-2,2-difluoro-3-(3-hydroxypropyl)cyclopropyl]methyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101334214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).