ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C18H21N5O5S — CID 646539

IUPACethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc1N
InChIInChI=1S/C18H21N5O5S/c1-2-27-17(26)12-10-20-18(21-15(12)19)29-11-14(24)22-5-7-23(8-6-22)16(25)13-4-3-9-28-13/h3-4,9-10H,2,5-8,11H2,1H3,(H2,19,20,21)
InChIKeySVFHHAAZSXPXFW-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.91
Rot. Bonds6

About ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 646539) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID646539
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Nameethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc1N
InChIInChI=1S/C18H21N5O5S/c1-2-27-17(26)12-10-20-18(21-15(12)19)29-11-14(24)22-5-7-23(8-6-22)16(25)13-4-3-9-28-13/h3-4,9-10H,2,5-8,11H2,1H3,(H2,19,20,21)
InChIKeySVFHHAAZSXPXFW-UHFFFAOYSA-N
XLogP0.91
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

2-~{tert}-Butyl-4-(Furan-2-Ylmethylamino)-~{n}-(2-Methylpropyl)-~{n}-[(3~{s})-Piperidin-3-Yl]pyrimidine-5-Carboxamide
CID 59625584
methyl (3R,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625306
2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide;dihydrochloride
CID 68432286
methyl (3S,5S)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625336
methyl (3S,5R)-5-[[2-tert-butyl-4-(furan-2-ylmethylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625516
2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride
CID 68431518
N-butyl-2-tert-butyl-4-(furan-2-ylmethylamino)-N-piperidin-3-ylpyrimidine-5-carboxamide;dihydrochloride
CID 68432247
2-tert-butyl-4-(furan-2-ylmethylamino)-N-(2-methylpropyl)-N-[(3R)-piperidin-3-yl]pyrimidine-5-carboxamide;dihydrochloride
CID 68432392
2-tert-butyl-4-(furan-2-ylmethylamino)-N-piperidin-3-yl-N-propylpyrimidine-5-carboxamide;dihydrochloride
CID 68433634
4-Amino-2-{[(furan-2-ylmethyl)-carbamoyl]-methylsulfanyl}-pyrimidine-5-carboxylic acid ethyl ester
CID 653779
8-[4-(furan-2-carbonyl)piperazin-1-yl]-1,3-dimethyl-7-[2-(pyrimidin-2-ylsulfanyl)ethyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 16187101
N-ethyl-4-(furan-2-ylmethylamino)-N-piperidin-3-yl-2-propan-2-ylpyrimidine-5-carboxamide;dihydrochloride
CID 134148766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 646539) is ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is SVFHHAAZSXPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-2-27-17(26)12-10-20-18(21-15(12)19)29-11-14(24)22-5-7-23(8-6-22)16(25)13-4-3-9-28-13/h3-4,9-10H,2,5-8,11H2,1H3,(H2,19,20,21).
What are the key properties of ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 419.46 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 646539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).