4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine

C17H20N2OS — CID 2821233

IUPAC4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine
SMILESCCSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1
InChIInChI=1S/C17H20N2OS/c1-4-21-16-18-10-8-14(19-16)12-5-6-15-13(11-12)7-9-17(2,3)20-15/h5-6,8,10-11H,4,7,9H2,1-3H3
InChIKeyBHIMZCLMQGWJTN-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.36
Rot. Bonds3

About 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine

4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine (PubChem CID 2821233) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine
PubChem CID2821233
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine
SMILESCCSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1
InChIInChI=1S/C17H20N2OS/c1-4-21-16-18-10-8-14(19-16)12-5-6-15-13(11-12)7-9-17(2,3)20-15/h5-6,8,10-11H,4,7,9H2,1-3H3
InChIKeyBHIMZCLMQGWJTN-UHFFFAOYSA-N
XLogP4.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine?
The IUPAC name of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine (CID 2821233) is 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine.
What is the SMILES notation for 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine?
The canonical SMILES for 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine is CCSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1.
What is the InChIKey of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine?
The InChIKey is BHIMZCLMQGWJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-4-21-16-18-10-8-14(19-16)12-5-6-15-13(11-12)7-9-17(2,3)20-15/h5-6,8,10-11H,4,7,9H2,1-3H3.
What are the key properties of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine?
4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine has a molecular weight of 300.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-ethylsulfanylpyrimidine is sourced from PubChem (CID 2821233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).