ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C14H16N4O4S — CID 653779

IUPACethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N
InChIInChI=1S/C14H16N4O4S/c1-2-21-13(20)10-7-17-14(18-12(10)15)23-8-11(19)16-6-9-4-3-5-22-9/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyBCOLTYFGIKHAPK-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.24
Rot. Bonds7

About ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 653779) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID653779
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Nameethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N
InChIInChI=1S/C14H16N4O4S/c1-2-21-13(20)10-7-17-14(18-12(10)15)23-8-11(19)16-6-9-4-3-5-22-9/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyBCOLTYFGIKHAPK-UHFFFAOYSA-N
XLogP1.24
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
2-(4,6-diaminopyrimidin-2-ylthio)-N-(2-furylmethyl)acetamide
CID 2148140
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-{2-[4-(furan-2-carbonyl)-piperazin-1-yl]-2-oxo-ethylsulfanyl}-pyrimidine-5-carboxylic acid ethyl ester
CID 646539
N-(furan-2-ylmethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2105425

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 653779) is ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is BCOLTYFGIKHAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-2-21-13(20)10-7-17-14(18-12(10)15)23-8-11(19)16-6-9-4-3-5-22-9/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H2,15,17,18).
What are the key properties of ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 653779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).