7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine

C22H30N3OS+ — CID 7555026

IUPAC7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine
SMILESCc1cccc(-c2nc3c(c(SCC[NH+]4CCCC4)n2)COC(C)(C)C3)c1
InChIInChI=1S/C22H29N3OS/c1-16-7-6-8-17(13-16)20-23-19-14-22(2,3)26-15-18(19)21(24-20)27-12-11-25-9-4-5-10-25/h6-8,13H,4-5,9-12,14-15H2,1-3H3/p+1
InChIKeyFODHKVZOMKSYCV-UHFFFAOYSA-O
MW384.57 g/mol
LogP3.07
Rot. Bonds5

About 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine

7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine (PubChem CID 7555026) has the molecular formula C22H30N3OS+ and a molecular weight of 384.57 g/mol. Its IUPAC name is 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine
PubChem CID7555026
Molecular FormulaC22H30N3OS+
Molecular Weight384.57 g/mol
Exact Mass384.21
IUPAC Name7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine
SMILESCc1cccc(-c2nc3c(c(SCC[NH+]4CCCC4)n2)COC(C)(C)C3)c1
InChIInChI=1S/C22H29N3OS/c1-16-7-6-8-17(13-16)20-23-19-14-22(2,3)26-15-18(19)21(24-20)27-12-11-25-9-4-5-10-25/h6-8,13H,4-5,9-12,14-15H2,1-3H3/p+1
InChIKeyFODHKVZOMKSYCV-UHFFFAOYSA-O
XLogP3.07
TPSA39.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine with MolForge

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Related Compounds

4-butylsulfanyl-7,7-dimethyl-2-(3-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4871382
7,7-dimethyl-2-(4-methylphenyl)-4-propylsulfanyl-5,8-dihydropyrano[4,3-d]pyrimidine
CID 4905633
diethyl-[2-[[2-(4-methoxyphenyl)-7,7-dimethyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl]sulfanyl]ethyl]azanium
CID 7554539
2-[(7,7-dimethyl-2-phenyl-5,8-dihydropyrano[4,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1251131
2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 20652059
4,6-dimethyl-2-(3-methylphenyl)pyrimidine
CID 55264289
2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363
2-[3-(3-methylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129263613
2-(3,5-dibromophenyl)-4,6-bis(3-methylphenyl)-1,3,5-triazine
CID 59510678
2-(3-chlorophenyl)-4-(2-methylsulfonylethylsulfanyl)-5,6,7,8-tetrahydroquinazoline
CID 133349219
2-phenyl-4-propylsulfanyl-5,6,7,8-tetrahydroquinazoline
CID 15994077
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
The IUPAC name of 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine (CID 7555026) is 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine.
What is the SMILES notation for 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
The canonical SMILES for 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine is Cc1cccc(-c2nc3c(c(SCC[NH+]4CCCC4)n2)COC(C)(C)C3)c1.
What is the InChIKey of 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
The InChIKey is FODHKVZOMKSYCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3OS/c1-16-7-6-8-17(13-16)20-23-19-14-22(2,3)26-15-18(19)21(24-20)27-12-11-25-9-4-5-10-25/h6-8,13H,4-5,9-12,14-15H2,1-3H3/p+1.
What are the key properties of 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine?
7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine has a molecular weight of 384.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(3-methylphenyl)-4-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-5,8-dihydropyrano[4,3-d]pyrimidine is sourced from PubChem (CID 7555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).