ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate

C19H23N5O3S — CID 2243516

IUPACethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N
InChIInChI=1S/C19H23N5O3S/c1-2-27-18(26)15-12-21-19(22-17(15)20)28-13-16(25)24-10-8-23(9-11-24)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H2,20,21,22)
InChIKeyGVGNQJGJMGPJFW-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.68
Rot. Bonds6

About ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 2243516) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID2243516
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Nameethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N
InChIInChI=1S/C19H23N5O3S/c1-2-27-18(26)15-12-21-19(22-17(15)20)28-13-16(25)24-10-8-23(9-11-24)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H2,20,21,22)
InChIKeyGVGNQJGJMGPJFW-UHFFFAOYSA-N
XLogP1.68
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4-amino-2-{[1-(4-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}-5-pyrimidinecarboxylate
CID 2950921
N-(4-fluorophenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592638
4-Amino-2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1572935
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-[(2-{[2-(4-morpholinyl)-5-(trifluoromethyl)phenyl]amino}-2-oxoethyl)thio]-5-pyrimidinecarboxylate
CID 2238233
Ethyl 4-amino-2-({2-[(4-nitrophenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 2810524
Ethyl 4-amino-2-({2-[(2,5-dimethylphenyl)amino]-2-oxoethyl}sulfanyl)pyrimidine-5-carboxylate
CID 3146083
Ethyl 4-[(3-fluorophenyl)amino]-2-methylthiopyrimidine-5-carboxylate
CID 762224
4-Amino-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester
CID 1249064
4-Amino-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylthio]-5-pyrimidinecarboxylic acid ethyl ester
CID 2067268
Ethyl 4-amino-2-[(2-{[3-chloro-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)thio]-5-pyrimidinecarboxylate
CID 2237443
Ethyl 4-amino-2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpyrimidine-5-carboxylate
CID 2936580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate (CID 2243516) is ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2CCN(c3ccccc3)CC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is GVGNQJGJMGPJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-2-27-18(26)15-12-21-19(22-17(15)20)28-13-16(25)24-10-8-23(9-11-24)14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H2,20,21,22).
What are the key properties of ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 2243516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).