methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate

C15H25N3O2S — CID 80991417

IUPACmethyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1nc(CCC)nc(SCCC(=O)OC)c1C
InChIInChI=1S/C15H25N3O2S/c1-5-7-12-17-14(16-9-6-2)11(3)15(18-12)21-10-8-13(19)20-4/h5-10H2,1-4H3,(H,16,17,18)
InChIKeyHOMGBVVUYAEJET-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.21
Rot. Bonds9

About methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate

methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 80991417) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID80991417
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
SMILESCCCNc1nc(CCC)nc(SCCC(=O)OC)c1C
InChIInChI=1S/C15H25N3O2S/c1-5-7-12-17-14(16-9-6-2)11(3)15(18-12)21-10-8-13(19)20-4/h5-10H2,1-4H3,(H,16,17,18)
InChIKeyHOMGBVVUYAEJET-UHFFFAOYSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80986480
3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylbutan-2-ol
CID 107772924
methyl 3-[[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80954586
methyl 3-[[5-methyl-2-propan-2-yl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80986482
6-chloro-N-(2-methoxyethyl)-5-methyl-2-propylpyrimidin-4-amine
CID 80971330
5-bromo-6-methyl-N,2-dipropylpyrimidin-4-amine
CID 66307676
5-methyl-6-(4-methylpentan-2-yloxy)-N,2-dipropylpyrimidin-4-amine
CID 80989176
methyl 3-[2-ethyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate
CID 80937339
2-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]oxyethanol
CID 80989648
6-(2-methoxyethylsulfanyl)-5-methyl-2-propan-2-yl-N-propylpyrimidin-4-amine
CID 80990680
3-[2-ethyl-5-methyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropane-1,2-diol
CID 80994777
4-N-[2-(dimethylamino)ethyl]-5-methyl-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80980867

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate (CID 80991417) is methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate is CCCNc1nc(CCC)nc(SCCC(=O)OC)c1C.
What is the InChIKey of methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is HOMGBVVUYAEJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-5-7-12-17-14(16-9-6-2)11(3)15(18-12)21-10-8-13(19)20-4/h5-10H2,1-4H3,(H,16,17,18).
What are the key properties of methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate?
methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 311.45 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-2-propyl-6-(propylamino)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 80991417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).