4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one

C17H20N2O3S — CID 8875438

IUPAC4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSC3=NCC(C)(C)CN3)cc(=O)oc2c1
InChIInChI=1S/C17H20N2O3S/c1-17(2)9-18-16(19-10-17)23-8-11-6-15(20)22-14-7-12(21-3)4-5-13(11)14/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyUKEWWGVUSRTIEF-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.02
Rot. Bonds3

About 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one

4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 8875438) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID8875438
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSC3=NCC(C)(C)CN3)cc(=O)oc2c1
InChIInChI=1S/C17H20N2O3S/c1-17(2)9-18-16(19-10-17)23-8-11-6-15(20)22-14-7-12(21-3)4-5-13(11)14/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyUKEWWGVUSRTIEF-UHFFFAOYSA-N
XLogP3.02
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one with MolForge

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Related Compounds

4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 8633172
4-cyclopropyl-3-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 18202064
4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 27736334
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
7-hydroxy-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]chromen-2-one
CID 7152429
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
CID 9025611
3-[(7-methoxy-2-oxochromen-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3886642
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one (CID 8875438) is 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSC3=NCC(C)(C)CN3)cc(=O)oc2c1.
What is the InChIKey of 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is UKEWWGVUSRTIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-17(2)9-18-16(19-10-17)23-8-11-6-15(20)22-14-7-12(21-3)4-5-13(11)14/h4-7H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 332.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 8875438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).