ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate

C15H17N3O2S — CID 864377

IUPACethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCc2ccccc2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-2-20-14(19)12-10-17-15(18-13(12)16)21-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18)
InChIKeyAPNCRASUNSLSDH-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.57
Rot. Bonds6

About ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 864377) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
PubChem CID864377
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Nameethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCc2ccccc2)nc1N
InChIInChI=1S/C15H17N3O2S/c1-2-20-14(19)12-10-17-15(18-13(12)16)21-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18)
InChIKeyAPNCRASUNSLSDH-UHFFFAOYSA-N
XLogP2.57
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate (CID 864377) is ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCc2ccccc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is APNCRASUNSLSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-2-20-14(19)12-10-17-15(18-13(12)16)21-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 303.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 864377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).