ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate

C15H17N3O2S — CID 116647714

IUPACethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(CSc2ccccc2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-3-20-15(19)13-10(2)17-12(18-14(13)16)9-21-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18)
InChIKeyGHOKRDPUWIVHSF-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.84
Rot. Bonds5

About ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate

ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate (PubChem CID 116647714) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
PubChem CID116647714
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Nameethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(CSc2ccccc2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-3-20-15(19)13-10(2)17-12(18-14(13)16)9-21-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18)
InChIKeyGHOKRDPUWIVHSF-UHFFFAOYSA-N
XLogP2.84
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.84
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
ethyl 4-amino-6-methyl-2-(propylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647749
ethyl 4-amino-6-methyl-2-(phenoxymethyl)pyrimidine-5-carboxylate
CID 116647779
methyl 4-amino-2-[(4-bromophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxylate
CID 116647596
4-amino-2-[(3-fluorophenyl)sulfanylmethyl]-6-methylpyrimidine-5-carboxamide
CID 116648127
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 4-amino-6-methyl-2-(propoxymethyl)pyrimidine-5-carboxylate
CID 116647711
ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
ethyl 4-amino-6-methyl-2-(quinolin-2-ylsulfanylmethyl)furo[2,3-d]pyrimidine-5-carboxylate
CID 40658830
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
4-amino-6-methyl-2-(methylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 116647398

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate (CID 116647714) is ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(CSc2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate?
The InChIKey is GHOKRDPUWIVHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-3-20-15(19)13-10(2)17-12(18-14(13)16)9-21-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate?
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 116647714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).