6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione

C12H13ClN2O2S — CID 113404475

IUPAC6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCCc1c(Cl)[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C12H13ClN2O2S/c1-2-4-9-10(13)14-12(17)15(11(9)16)7-8-5-3-6-18-8/h3,5-6H,2,4,7H2,1H3,(H,14,17)
InChIKeyPKYLATFXWHLPMA-UHFFFAOYSA-N
MW284.77 g/mol
LogP2.25
Rot. Bonds4

About 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione

6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione (PubChem CID 113404475) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
PubChem CID113404475
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC Name6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
SMILESCCCc1c(Cl)[nH]c(=O)n(Cc2cccs2)c1=O
InChIInChI=1S/C12H13ClN2O2S/c1-2-4-9-10(13)14-12(17)15(11(9)16)7-8-5-3-6-18-8/h3,5-6H,2,4,7H2,1H3,(H,14,17)
InChIKeyPKYLATFXWHLPMA-UHFFFAOYSA-N
XLogP2.25
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
CID 113404730
6-chloro-3-[(1,5-dimethylpyrazol-4-yl)methyl]-5-propyl-1H-pyrimidine-2,4-dione
CID 106040810
4-methyl-3-(thiophen-2-ylmethyl)-1H-benzimidazol-2-one
CID 117209326
6-chloro-3-[(2,2-dimethylcyclopropyl)methyl]-5-propyl-1H-pyrimidine-2,4-dione
CID 114109898
5-chloro-1-(thiophen-2-ylmethyl)pyrrole-2-carbaldehyde
CID 118416902
6-chloro-3-(2,3-dihydro-1H-inden-2-yl)-5-propyl-1H-pyrimidine-2,4-dione
CID 107854464
3-ethyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 112568925
N-(2,6-dichlorophenyl)-2,4-dioxo-3-(thiophen-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121026295
1-propyl-3-(thiophen-2-ylmethyl)pyrimidine-2,4-dione
CID 63810291
2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396202
3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 56704069
6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
CID 10696603

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione (CID 113404475) is 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione is CCCc1c(Cl)[nH]c(=O)n(Cc2cccs2)c1=O.
What is the InChIKey of 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is PKYLATFXWHLPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-2-4-9-10(13)14-12(17)15(11(9)16)7-8-5-3-6-18-8/h3,5-6H,2,4,7H2,1H3,(H,14,17).
What are the key properties of 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione?
6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 284.77 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 113404475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).