5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C16H19BrN2OS — CID 106481239

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCOc1ccc(Cc2nc(=S)c(Br)c(CC(C)C)[nH]2)cc1
InChIInChI=1S/C16H19BrN2OS/c1-10(2)8-13-15(17)16(21)19-14(18-13)9-11-4-6-12(20-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyQFLOPOVNANWDTA-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.70
Rot. Bonds5

About 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione

5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481239) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481239
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCOc1ccc(Cc2nc(=S)c(Br)c(CC(C)C)[nH]2)cc1
InChIInChI=1S/C16H19BrN2OS/c1-10(2)8-13-15(17)16(21)19-14(18-13)9-11-4-6-12(20-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,19,21)
InChIKeyQFLOPOVNANWDTA-UHFFFAOYSA-N
XLogP4.70
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-chlorophenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481200
5-bromo-2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481071
5-bromo-6-(methoxymethyl)-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106480689
5-bromo-2-(2-bromophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481240
5-bromo-6-tert-butyl-2-[(4-methylphenyl)methyl]-1H-pyrimidine-4-thione
CID 106479575
5-bromo-6-ethyl-2-(4-methoxyphenyl)-1H-pyrimidine-4-thione
CID 106479732
5-bromo-2-(3,4-difluorophenyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106481102
5-bromo-6-(methoxymethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrimidine-4-thione
CID 106480653
6-[(4-methoxyphenyl)methylamino]-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 82457676
4-hydroxy-2-[(4-methoxyphenyl)methyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 63613291
5-bromo-2-[(2,6-dichlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480618
5-bromo-6-tert-butyl-2-(pyridin-4-ylmethyl)-1H-pyrimidine-4-thione
CID 106479503

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481239) is 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is COc1ccc(Cc2nc(=S)c(Br)c(CC(C)C)[nH]2)cc1.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is QFLOPOVNANWDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-10(2)8-13-15(17)16(21)19-14(18-13)9-11-4-6-12(20-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,18,19,21).
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 367.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).