ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C20H25N5O4S — CID 16543043

IUPACethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccccc2C(=O)NCC(C)C)nc1N
InChIInChI=1S/C20H25N5O4S/c1-4-29-19(28)14-10-23-20(25-17(14)21)30-11-16(26)24-15-8-6-5-7-13(15)18(27)22-9-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H,22,27)(H,24,26)(H2,21,23,25)
InChIKeySZJALCDTJADXPC-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.35
Rot. Bonds9

About ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 16543043) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID16543043
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Nameethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccccc2C(=O)NCC(C)C)nc1N
InChIInChI=1S/C20H25N5O4S/c1-4-29-19(28)14-10-23-20(25-17(14)21)30-11-16(26)24-15-8-6-5-7-13(15)18(27)22-9-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H,22,27)(H,24,26)(H2,21,23,25)
InChIKeySZJALCDTJADXPC-UHFFFAOYSA-N
XLogP2.35
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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CID 6624917
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ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 16543043) is ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccccc2C(=O)NCC(C)C)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is SZJALCDTJADXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-4-29-19(28)14-10-23-20(25-17(14)21)30-11-16(26)24-15-8-6-5-7-13(15)18(27)22-9-12(2)3/h5-8,10,12H,4,9,11H2,1-3H3,(H,22,27)(H,24,26)(H2,21,23,25).
What are the key properties of ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 16543043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).