2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C17H20N2OS — CID 171345945

IUPAC2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C17H20N2OS/c1-17(2,3)12-6-4-11(5-7-12)15-18-14-8-9-21-10-13(14)16(20)19-15/h4-7H,8-10H2,1-3H3,(H,18,19,20)
InChIKeyWOPOPFZLTYYWDV-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.52
Rot. Bonds1

About 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 171345945) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID171345945
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1
InChIInChI=1S/C17H20N2OS/c1-17(2,3)12-6-4-11(5-7-12)15-18-14-8-9-21-10-13(14)16(20)19-15/h4-7H,8-10H2,1-3H3,(H,18,19,20)
InChIKeyWOPOPFZLTYYWDV-UHFFFAOYSA-N
XLogP3.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Xav-939
CID 135418940
6-Benzyl-5-methyl-2-(4-tert-butylbenzylthio)pyrimidin-4(3H)-one
CID 136086746
2-(4-(Trifluoromethyl)phenyl)-7,8-dihydro-3H-thiopyrano[3,2-D]pyrimidin-4(6H)-one
CID 135741892
2-[4-(Trifluoromethyl)phenyl]-3,5,6,8-tetrahydrothiopyrano[3,4-d]pyrimidin-4-one
CID 136244504
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-{[(4-Tert-butylphenyl)methyl]sulfanyl}-3,4,5,6,7,8-hexahydroquinazolin-4-one
CID 135546853
4-(ethylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 135545012
5-methyl-4-(p-tolylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135511183
2-[(butylsulfanyl)methyl]-5,6-dihydrospiro(benzo[h]quinazoline-5,1'-cyclopentane)-4(3H)-one
CID 135427509
4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
CID 101358970
5-methyl-2-[4-(thiomorpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135987057
2-[4-(aminomethyl)phenyl]-3,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one
CID 135939124

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 171345945) is 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(-c2nc3c(c(=O)[nH]2)CSCC3)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is WOPOPFZLTYYWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-17(2,3)12-6-4-11(5-7-12)15-18-14-8-9-21-10-13(14)16(20)19-15/h4-7H,8-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 300.43 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171345945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).