methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate

C14H15N3O2S — CID 66286042

IUPACmethyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCSc2ccccc2)n1
InChIInChI=1S/C14H15N3O2S/c1-19-14(18)13-16-8-7-12(17-13)15-9-10-20-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,15,16,17)
InChIKeyVQJBKDXVHGBYRL-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.47
Rot. Bonds6

About methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate

methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate (PubChem CID 66286042) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
PubChem CID66286042
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Namemethyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(NCCSc2ccccc2)n1
InChIInChI=1S/C14H15N3O2S/c1-19-14(18)13-16-8-7-12(17-13)15-9-10-20-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,15,16,17)
InChIKeyVQJBKDXVHGBYRL-UHFFFAOYSA-N
XLogP2.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate 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 4-[(3-methoxy-3-oxopropyl)amino]pyrimidine-2-carboxylate
CID 66285632
methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
CID 66286043
2-N,2-N-dimethyl-4-N-(2-phenylsulfanylethyl)pyrimidine-2,4-diamine
CID 64831051
methyl 4-(pent-3-ynylamino)pyrimidine-2-carboxylate
CID 116644639
methyl 4-(4-propan-2-yloxybutylamino)pyrimidine-2-carboxylate
CID 106012538
methyl 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyrimidine-2-carboxylate
CID 66284658
methyl 4-[2-(dimethylcarbamoylamino)ethylamino]pyrimidine-2-carboxylate
CID 83114374
4-[(2-methoxycarbonylpyrimidin-4-yl)amino]-3-methylbutanoic acid
CID 81066836
methyl 4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidine-2-carboxylate
CID 80688690
2-[(2-methoxycarbonylpyrimidin-4-yl)amino]-2-methylbutanoic acid
CID 79792394
methyl 4-[(4-hydroxy-2,2-dimethylbutyl)amino]pyrimidine-2-carboxylate
CID 114149569
methyl 4-[(3-ethyl-2-pyridinyl)methylamino]pyrimidine-2-carboxylate
CID 82739095

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate (CID 66286042) is methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate is COC(=O)c1nccc(NCCSc2ccccc2)n1.
What is the InChIKey of methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate?
The InChIKey is VQJBKDXVHGBYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-19-14(18)13-16-8-7-12(17-13)15-9-10-20-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,15,16,17).
What are the key properties of methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate?
methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylsulfanylethylamino)pyrimidine-2-carboxylate is sourced from PubChem (CID 66286042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).