ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate

C18H17N3O2S — CID 939549

IUPACethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N
InChIInChI=1S/C18H17N3O2S/c1-2-23-17(22)15-10-20-18(21-16(15)19)24-11-13-8-5-7-12-6-3-4-9-14(12)13/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKeyDIONLSXNJVOXCD-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.68
Rot. Bonds5

About ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate

ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate (PubChem CID 939549) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
PubChem CID939549
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Nameethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N
InChIInChI=1S/C18H17N3O2S/c1-2-23-17(22)15-10-20-18(21-16(15)19)24-11-13-8-5-7-12-6-3-4-9-14(12)13/h3-10H,2,11H2,1H3,(H2,19,20,21)
InChIKeyDIONLSXNJVOXCD-UHFFFAOYSA-N
XLogP3.68
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 6624907
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 40574640
ethyl 4-amino-2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 107043531
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ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
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ethyl 4-amino-2-[(4-methyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 78990588
ethyl 4-amino-2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine-5-carboxylate
CID 100742933
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate (CID 939549) is ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCc2cccc3ccccc23)nc1N.
What is the InChIKey of ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate?
The InChIKey is DIONLSXNJVOXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-2-23-17(22)15-10-20-18(21-16(15)19)24-11-13-8-5-7-12-6-3-4-9-14(12)13/h3-10H,2,11H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate?
ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 3.68, 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-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 939549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).