tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate

C16H26N4O4S2 — CID 161253841

IUPACtert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
SMILESCc1cc(=O)[nH]c(NC(=O)NCCSSCCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H26N4O4S2/c1-11-10-12(21)19-14(18-11)20-15(23)17-7-9-26-25-8-5-6-13(22)24-16(2,3)4/h10H,5-9H2,1-4H3,(H3,17,18,19,20,21,23)
InChIKeyRNLMFJWPUWTWJT-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.70
Rot. Bonds9

About tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate

tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate (PubChem CID 161253841) has the molecular formula C16H26N4O4S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
PubChem CID161253841
Molecular FormulaC16H26N4O4S2
Molecular Weight402.54 g/mol
Exact Mass402.14
IUPAC Nametert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate
SMILESCc1cc(=O)[nH]c(NC(=O)NCCSSCCCC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H26N4O4S2/c1-11-10-12(21)19-14(18-11)20-15(23)17-7-9-26-25-8-5-6-13(22)24-16(2,3)4/h10H,5-9H2,1-4H3,(H3,17,18,19,20,21,23)
InChIKeyRNLMFJWPUWTWJT-UHFFFAOYSA-N
XLogP2.70
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 136867308
ditert-butyl 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]pentanedioate
CID 137101979
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-(5-oxohept-6-enyl)urea;yttrium
CID 148507790
1-[3-(dimethylamino)propyl]-3-[6-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]hexyl]urea
CID 136636053
lithium;ethyl 3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoate;hydride;3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propanoic acid;molecular hydrogen;hydrate
CID 158390399
1-(2-isocyanatoethyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 139347372
1-[15-methyl-12-(3-methylbutyl)-4-[11-methyl-8-(3-methylbutyl)-4-[7-methyl-4-(3-methylbutyl)octyl]dodecyl]-8-[7-methyl-4-(3-methylbutyl)octyl]hexadecyl]-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
CID 136742141
[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]methyl 2-methylpropanoate
CID 135965731
O-[4-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]butylamino]-4-oxobutyl] N-iminocarbamothioate;hydrochloride
CID 141373564
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
CID 136600293
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
CID 137304335
ditert-butyl (2S)-2-aminooctanedioate;ditert-butyl (2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]octanedioate;N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)imidazole-1-carboxamide
CID 158159694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate?
The IUPAC name of tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate (CID 161253841) is tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate.
What is the SMILES notation for tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate?
The canonical SMILES for tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate is Cc1cc(=O)[nH]c(NC(=O)NCCSSCCCC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate?
The InChIKey is RNLMFJWPUWTWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S2/c1-11-10-12(21)19-14(18-11)20-15(23)17-7-9-26-25-8-5-6-13(22)24-16(2,3)4/h10H,5-9H2,1-4H3,(H3,17,18,19,20,21,23).
What are the key properties of tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate?
tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate has a molecular weight of 402.54 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyldisulfanyl]butanoate is sourced from PubChem (CID 161253841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).