6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

C22H22N6O2S — CID 19811549

IUPAC6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
SMILESCCCn1c(=O)cc(SC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C22H22N6O2S/c1-3-12-27-19(29)13-20(31-2)28(22(27)30)14-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-23-25-26-24-21/h4-11,13H,3,12,14H2,1-2H3,(H,23,24,25,26)
InChIKeyJSGUZLOESWCHLH-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.04
Rot. Bonds7

About 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione

6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 19811549) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
PubChem CID19811549
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione
SMILESCCCn1c(=O)cc(SC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C22H22N6O2S/c1-3-12-27-19(29)13-20(31-2)28(22(27)30)14-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-23-25-26-24-21/h4-11,13H,3,12,14H2,1-2H3,(H,23,24,25,26)
InChIKeyJSGUZLOESWCHLH-UHFFFAOYSA-N
XLogP3.04
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

4-butyl-5-fluoro-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741229
5-ethyl-2-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70197312
1,8-dimethyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54120896
2-hexyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201968
8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54454720
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445
2-but-3-enyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201808
3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
2-heptyl-5-hexyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70199735
4-hydroxy-5,7-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,8-naphthyridin-2-one
CID 70322980
8-cyclohexyl-1,3-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54567126
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione (CID 19811549) is 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione is CCCn1c(=O)cc(SC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is JSGUZLOESWCHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-3-12-27-19(29)13-20(31-2)28(22(27)30)14-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-23-25-26-24-21/h4-11,13H,3,12,14H2,1-2H3,(H,23,24,25,26).
What are the key properties of 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione?
6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 434.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 19811549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).