5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester

C14H15N3O2S — CID 251641

IUPACethyl 4-amino-2-benzylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1N)SCC2=CC=CC=C2
InChIInChI=1S/C14H15N3O2S/c1-2-19-13(18)11-8-16-14(17-12(11)15)20-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17)
InChIKeyPMPWPSTVTPCAGQ-UHFFFAOYSA-N
MW289.35 g/mol
LogP3.00
Rot. Bonds6

About 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester

5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester (PubChem CID 251641) has the molecular formula C14H15N3O2S and a molecular weight of 289.35 g/mol. Its IUPAC name is ethyl 4-amino-2-benzylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
PubChem CID251641
Molecular FormulaC14H15N3O2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC Nameethyl 4-amino-2-benzylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)C1=CN=C(N=C1N)SCC2=CC=CC=C2
InChIInChI=1S/C14H15N3O2S/c1-2-19-13(18)11-8-16-14(17-12(11)15)20-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17)
InChIKeyPMPWPSTVTPCAGQ-UHFFFAOYSA-N
XLogP3.00
TPSA103.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity311

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester 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

4-Amino-2-(3-methyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 757678
Ethyl4-amino-2-[(4-methylbenzyl)thio]-5-pyrimidinecarboxylate
CID 757679
Ethyl 2-(methylsulfanyl)-4-(phenylsulfanyl)-5-pyrimidinecarboxylate
CID 295703
Ethyl 4-(dimethylamino)-2-phenyl-5-pyrimidinecarboxylate
CID 755175
Ethyl 4-amino-2-phenylpyrimidine-5-carboxylate
CID 2843656
Ethyl 4-(aziridin-1-yl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
CID 246322
4-Amino-2-(phenacylthio)-5-pyrimidinecarboxylic acid ethyl ester
CID 747731
4-Amino-2-(4-tert-butyl-benzylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 801317
4-Amino-2-phenethylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
CID 864377
4-Amino-2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1628636
Ethyl 4-amino-2-(naphthylmethylthio)pyrimidine-5-carboxylate
CID 939549
Ethyl 4-amino-2-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083

Frequently Asked Questions

What is the IUPAC name of 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester?
The IUPAC name of 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester (CID 251641) is ethyl 4-amino-2-benzylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester?
The canonical SMILES for 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester is CCOC(=O)C1=CN=C(N=C1N)SCC2=CC=CC=C2.
What is the InChIKey of 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester?
The InChIKey is PMPWPSTVTPCAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-19-13(18)11-8-16-14(17-12(11)15)20-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H2,15,16,17).
What are the key properties of 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester?
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester has a molecular weight of 289.35 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester is sourced from PubChem (CID 251641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).