6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione

C12H14ClFN4O2 — CID 114542407

IUPAC6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)n(CCCn2c(=O)[nH]c(Cl)c(F)c2=O)n1
InChIInChI=1S/C12H14ClFN4O2/c1-7-6-8(2)18(16-7)5-3-4-17-11(19)9(14)10(13)15-12(17)20/h6H,3-5H2,1-2H3,(H,15,20)
InChIKeyJZHHLVLBBUOGNM-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.23
Rot. Bonds4

About 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione

6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 114542407) has the molecular formula C12H14ClFN4O2 and a molecular weight of 300.72 g/mol. Its IUPAC name is 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID114542407
Molecular FormulaC12H14ClFN4O2
Molecular Weight300.72 g/mol
Exact Mass300.08
IUPAC Name6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione
SMILESCc1cc(C)n(CCCn2c(=O)[nH]c(Cl)c(F)c2=O)n1
InChIInChI=1S/C12H14ClFN4O2/c1-7-6-8(2)18(16-7)5-3-4-17-11(19)9(14)10(13)15-12(17)20/h6H,3-5H2,1-2H3,(H,15,20)
InChIKeyJZHHLVLBBUOGNM-UHFFFAOYSA-N
XLogP1.23
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione (CID 114542407) is 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione is Cc1cc(C)n(CCCn2c(=O)[nH]c(Cl)c(F)c2=O)n1.
What is the InChIKey of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is JZHHLVLBBUOGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2/c1-7-6-8(2)18(16-7)5-3-4-17-11(19)9(14)10(13)15-12(17)20/h6H,3-5H2,1-2H3,(H,15,20).
What are the key properties of 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione?
6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 300.72 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114542407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).