2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione

C16H18N2O2S — CID 106521194

IUPAC2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCOc1cccc(-c2[nH]c(C3CC3)nc(=S)c2C)c1OC
InChIInChI=1S/C16H18N2O2S/c1-9-13(17-15(10-7-8-10)18-16(9)21)11-5-4-6-12(19-2)14(11)20-3/h4-6,10H,7-8H2,1-3H3,(H,17,18,21)
InChIKeyXGEXLDNFMZLECW-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.01
Rot. Bonds4

About 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione

2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione (PubChem CID 106521194) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
PubChem CID106521194
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
SMILESCOc1cccc(-c2[nH]c(C3CC3)nc(=S)c2C)c1OC
InChIInChI=1S/C16H18N2O2S/c1-9-13(17-15(10-7-8-10)18-16(9)21)11-5-4-6-12(19-2)14(11)20-3/h4-6,10H,7-8H2,1-3H3,(H,17,18,21)
InChIKeyXGEXLDNFMZLECW-UHFFFAOYSA-N
XLogP4.01
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-6-(3-methoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106515306
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516796
6-(2-fluoro-3-methoxyphenyl)-2,5-dimethyl-1H-pyrimidine-4-thione
CID 106520559
2-cyclopropyl-5-(2,3-dimethoxyphenyl)-3-methylimidazol-4-amine
CID 62219821
6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
CID 106521963
6-(2-fluoro-3-methoxyphenyl)-5-methyl-2-propyl-1H-pyrimidine-4-thione
CID 106520553
3-(2,3-dimethoxyphenyl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106521195
4-[2-(2,3-dimethoxyphenyl)-1H-imidazol-5-yl]piperidine
CID 82463609
2-(2,3-dimethoxyphenyl)-6-methoxy-1H-1,3,5-triazine-4-thione
CID 106521207
4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5226070
3-chloro-6-(2,3-dimethoxyphenyl)-4,5-dimethylpyridazine
CID 82793955
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione (CID 106521194) is 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione is COc1cccc(-c2[nH]c(C3CC3)nc(=S)c2C)c1OC.
What is the InChIKey of 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione?
The InChIKey is XGEXLDNFMZLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-9-13(17-15(10-7-8-10)18-16(9)21)11-5-4-6-12(19-2)14(11)20-3/h4-6,10H,7-8H2,1-3H3,(H,17,18,21).
What are the key properties of 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione?
2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione has a molecular weight of 302.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106521194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).