ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate

C14H14ClN3O2S — CID 629574

IUPACethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1N
InChIInChI=1S/C14H14ClN3O2S/c1-2-20-13(19)11-7-17-14(18-12(11)16)21-8-9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H2,16,17,18)
InChIKeyPPMPGYXAMFTXBR-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.18
Rot. Bonds5

About ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate (PubChem CID 629574) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
PubChem CID629574
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Nameethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1N
InChIInChI=1S/C14H14ClN3O2S/c1-2-20-13(19)11-7-17-14(18-12(11)16)21-8-9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H2,16,17,18)
InChIKeyPPMPGYXAMFTXBR-UHFFFAOYSA-N
XLogP3.18
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate (CID 629574) is ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2ccc(Cl)cc2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate?
The InChIKey is PPMPGYXAMFTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-2-20-13(19)11-7-17-14(18-12(11)16)21-8-9-3-5-10(15)6-4-9/h3-7H,2,8H2,1H3,(H2,16,17,18).
What are the key properties of ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate has a molecular weight of 323.81 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(4-chlorophenyl)methylsulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 629574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).