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

C16H18N2OS — CID 155564746

IUPAC4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1
InChIInChI=1S/C16H18N2OS/c1-16(2)8-6-12-10-11(4-5-14(12)19-16)13-7-9-17-15(18-13)20-3/h4-5,7,9-10H,6,8H2,1-3H3
InChIKeySCNWWAFTKVSIOJ-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.97
Rot. Bonds2

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

4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine (PubChem CID 155564746) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine
PubChem CID155564746
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1
InChIInChI=1S/C16H18N2OS/c1-16(2)8-6-12-10-11(4-5-14(12)19-16)13-7-9-17-15(18-13)20-3/h4-5,7,9-10H,6,8H2,1-3H3
InChIKeySCNWWAFTKVSIOJ-UHFFFAOYSA-N
XLogP3.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine (CID 155564746) is 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine is CSc1nccc(-c2ccc3c(c2)CCC(C)(C)O3)n1.
What is the InChIKey of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine?
The InChIKey is SCNWWAFTKVSIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-16(2)8-6-12-10-11(4-5-14(12)19-16)13-7-9-17-15(18-13)20-3/h4-5,7,9-10H,6,8H2,1-3H3.
What are the key properties of 4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine?
4-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-2-methylsulfanylpyrimidine has a molecular weight of 286.40 g/mol, XLogP of 3.97, 2 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-methylsulfanylpyrimidine is sourced from PubChem (CID 155564746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).