ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C19H23N5O5S — CID 656053

IUPACethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N
InChIInChI=1S/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24)
InChIKeyIENKVXMXNOOWOM-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.32
Rot. Bonds9

About ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 656053) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID656053
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Nameethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N
InChIInChI=1S/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24)
InChIKeyIENKVXMXNOOWOM-UHFFFAOYSA-N
XLogP2.32
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352095
N-[3-[7-(2-methoxy-4-morpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122484678
N-[3-[7-(2-methoxy-4-thiomorpholin-4-ylanilino)-3-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 122484682
N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 142592644
N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
CID 142592649
N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57334476
1-[4-(Cyclopentylamino)-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl]ethan-1-one
CID 25138220
Ethyl 4-amino-2-({[(3,5-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidine-5-carboxylate
CID 655566
Ethyl 4-amino-2-((1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl)thio)pyrimidine-5-carboxylate
CID 661595
Ethyl 4-amino-2-[({4-amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl)thio]pyrimidine-5-carboxylate
CID 2014390
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3432332
2-(2-Aminoethylamino)-4-(3-methoxyphenylamino)pyrimidine-5-carboxamide
CID 15458392

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 656053) is ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc(NC(=O)CC)c(OC)c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is IENKVXMXNOOWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-4-15(25)23-13-7-6-11(8-14(13)28-3)22-16(26)10-30-19-21-9-12(17(20)24-19)18(27)29-5-2/h6-9H,4-5,10H2,1-3H3,(H,22,26)(H,23,25)(H2,20,21,24).
What are the key properties of ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[3-methoxy-4-(propanoylamino)anilino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 656053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).