ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate

C17H17N3O3S — CID 655515

IUPACethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CCc3ccccc3C2=O)nc1N
InChIInChI=1S/C17H17N3O3S/c1-2-23-16(22)12-9-19-17(20-15(12)18)24-13-8-7-10-5-3-4-6-11(10)14(13)21/h3-6,9,13H,2,7-8H2,1H3,(H2,18,19,20)
InChIKeyOKKCQLYNVHPNPT-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.53
Rot. Bonds4

About ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate (PubChem CID 655515) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate
PubChem CID655515
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC2CCc3ccccc3C2=O)nc1N
InChIInChI=1S/C17H17N3O3S/c1-2-23-16(22)12-9-19-17(20-15(12)18)24-13-8-7-10-5-3-4-6-11(10)14(13)21/h3-6,9,13H,2,7-8H2,1H3,(H2,18,19,20)
InChIKeyOKKCQLYNVHPNPT-UHFFFAOYSA-N
XLogP2.53
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate with MolForge

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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
5-Pyrimidinecarboxylic acid, 4-amino-2-[(phenylmethyl)thio]-, ethyl ester
CID 251641
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
Ethyl 4-amino-2-(naphthylmethylthio)pyrimidine-5-carboxylate
CID 939549
Pyrimidine-5-carboxylic acid, 4-amino-2-[3-(4-chlorophenyl)-3-oxo-1-propenylthio]-, ethyl ester
CID 5376454
ethyl 2-[(1E)-3-(4-methylphenyl)-3-oxoprop-1-enylthio]-4-aminopyrimidine-5-car boxylate
CID 5716603
4-Amino-2-(2-oxo-2-p-tolyl-ethylsulfanyl)-pyrimidine-5-carboxylic acid ethyl ester
CID 862940
4-Amino-2-[2-(4-chloro-phenyl)-2-oxo-ethylsulfanyl]-pyrimidine-5-carboxylic acid ethyl ester
CID 1143779
Ethyl 4-amino-2-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylpyrimidine-5-carboxylate
CID 118708980

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate (CID 655515) is ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC2CCc3ccccc3C2=O)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate?
The InChIKey is OKKCQLYNVHPNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-2-23-16(22)12-9-19-17(20-15(12)18)24-13-8-7-10-5-3-4-6-11(10)14(13)21/h3-6,9,13H,2,7-8H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate has a molecular weight of 343.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)sulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 655515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).