(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide

C20H32N4O6 — CID 140963987

IUPAC(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
SMILESCOC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCN)c(=O)[nH]c2=O)CC1OC
InChIInChI=1S/C20H32N4O6/c1-28-13-16-15(29-2)11-18(30-16)24-12-14(19(26)23-20(24)27)7-8-17(25)22-10-6-4-3-5-9-21/h7-8,12,15-16,18H,3-6,9-11,13,21H2,1-2H3,(H,22,25)(H,23,26,27)/b8-7+/t15?,16-,18-/m1/s1
InChIKeyXIVIMRFTLOMFOX-KZEYQZDMSA-N
MW424.50 g/mol
LogP0.13
Rot. Bonds12

About (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide

(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide (PubChem CID 140963987) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
PubChem CID140963987
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Name(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
SMILESCOC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCN)c(=O)[nH]c2=O)CC1OC
InChIInChI=1S/C20H32N4O6/c1-28-13-16-15(29-2)11-18(30-16)24-12-14(19(26)23-20(24)27)7-8-17(25)22-10-6-4-3-5-9-21/h7-8,12,15-16,18H,3-6,9-11,13,21H2,1-2H3,(H,22,25)(H,23,26,27)/b8-7+/t15?,16-,18-/m1/s1
InChIKeyXIVIMRFTLOMFOX-KZEYQZDMSA-N
XLogP0.13
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-aminoethyl)-3-[1-[(2R,5R)-4-dimethylphosphoryloxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
CID 58271323
[(2R,5R)-5-[5-[(E)-3-(2-aminoethylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl]oxy-methylphosphinic acid
CID 88946939
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
[5-[2,4-dioxo-5-[3-oxo-3-[6-[[2-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)acetyl]amino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 90963199
[(2R,5R)-5-[2,4-dioxo-5-[(E)-3-oxo-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]prop-1-enyl]pyrimidin-1-yl]-2-(methoxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 159259314
[(2R,3R)-5-[5-[(E)-3-(6-aminohexylamino)-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 130245063
cyclopentane;[5-[5-[(E)-3-[6-(cyclopentanecarbonylamino)hexylamino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] methyl phosphate;iron
CID 162294503
[(2R,3R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243751
[(2R,5R)-3-methoxy-5-[5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methylphosphinic acid
CID 118243159
5-ethenyl-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;prop-2-en-1-ol
CID 90785140
5-iodo-1-[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70875165
5-iodo-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 20613084

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide (CID 140963987) is (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide is COC[C@H]1O[C@@H](n2cc(/C=C/C(=O)NCCCCCCN)c(=O)[nH]c2=O)CC1OC.
What is the InChIKey of (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The InChIKey is XIVIMRFTLOMFOX-KZEYQZDMSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-28-13-16-15(29-2)11-18(30-16)24-12-14(19(26)23-20(24)27)7-8-17(25)22-10-6-4-3-5-9-21/h7-8,12,15-16,18H,3-6,9-11,13,21H2,1-2H3,(H,22,25)(H,23,26,27)/b8-7+/t15?,16-,18-/m1/s1.
What are the key properties of (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
(E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 0.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-aminohexyl)-3-[1-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 140963987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).