methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate

C14H14BrN3O2S — CID 116647596

IUPACmethyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(CSc2ccc(Br)cc2)nc1N
InChIInChI=1S/C14H14BrN3O2S/c1-8-12(14(19)20-2)13(16)18-11(17-8)7-21-10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyRPBYPFSVCBCHKB-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.21
Rot. Bonds4

About methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate

methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate (PubChem CID 116647596) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate
PubChem CID116647596
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Namemethyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(CSc2ccc(Br)cc2)nc1N
InChIInChI=1S/C14H14BrN3O2S/c1-8-12(14(19)20-2)13(16)18-11(17-8)7-21-10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3,(H2,16,17,18)
InChIKeyRPBYPFSVCBCHKB-UHFFFAOYSA-N
XLogP3.21
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
CID 116647528
methyl 4-amino-2-[(4-bromophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647511
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
2-[2-[(4-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 66054735
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]-6-ethylpyrimidin-4-amine
CID 66300013
methyl 4-amino-6-methyl-2-(2-methylpropyl)pyrimidine-5-carboxylate
CID 116647606
2-[(4-bromophenyl)sulfanylmethyl]-4-methylpyrimidine-5-carboxylic acid
CID 66054935
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide
CID 116648127
methyl 4-amino-2-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647642
4-[(4-bromophenyl)sulfanylmethyl]-6-ethyl-1,3,5-triazin-2-amine
CID 66056926
ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647749

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate (CID 116647596) is methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate is COC(=O)c1c(C)nc(CSc2ccc(Br)cc2)nc1N.
What is the InChIKey of methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate?
The InChIKey is RPBYPFSVCBCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-8-12(14(19)20-2)13(16)18-11(17-8)7-21-10-5-3-9(15)4-6-10/h3-6H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate?
methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate has a molecular weight of 368.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 116647596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).