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

C19H32N4O6 — CID 89467799

IUPAC(E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
SMILESC[C@@H](O)[C@@H](CO)O[C@H](C)n1cc(/C=C/C(=O)NCCCCCCN)c(=O)[nH]c1=O
InChIInChI=1S/C19H32N4O6/c1-13(25)16(12-24)29-14(2)23-11-15(18(27)22-19(23)28)7-8-17(26)21-10-6-4-3-5-9-20/h7-8,11,13-14,16,24-25H,3-6,9-10,12,20H2,1-2H3,(H,21,26)(H,22,27,28)/b8-7+/t13-,14-,16-/m1/s1
InChIKeyCGLPDJXCYUTIJO-LDPPUTLGSA-N
MW412.49 g/mol
LogP-0.54
Rot. Bonds13

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

(E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide (PubChem CID 89467799) has the molecular formula C19H32N4O6 and a molecular weight of 412.49 g/mol. Its IUPAC name is (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
PubChem CID89467799
Molecular FormulaC19H32N4O6
Molecular Weight412.49 g/mol
Exact Mass412.23
IUPAC Name(E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide
SMILESC[C@@H](O)[C@@H](CO)O[C@H](C)n1cc(/C=C/C(=O)NCCCCCCN)c(=O)[nH]c1=O
InChIInChI=1S/C19H32N4O6/c1-13(25)16(12-24)29-14(2)23-11-15(18(27)22-19(23)28)7-8-17(26)21-10-6-4-3-5-9-20/h7-8,11,13-14,16,24-25H,3-6,9-10,12,20H2,1-2H3,(H,21,26)(H,22,27,28)/b8-7+/t13-,14-,16-/m1/s1
InChIKeyCGLPDJXCYUTIJO-LDPPUTLGSA-N
XLogP-0.54
TPSA159.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
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'}

Analyze (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide (CID 89467799) is (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide is C[C@@H](O)[C@@H](CO)O[C@H](C)n1cc(/C=C/C(=O)NCCCCCCN)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
The InChIKey is CGLPDJXCYUTIJO-LDPPUTLGSA-N. The full InChI is InChI=1S/C19H32N4O6/c1-13(25)16(12-24)29-14(2)23-11-15(18(27)22-19(23)28)7-8-17(26)21-10-6-4-3-5-9-20/h7-8,11,13-14,16,24-25H,3-6,9-10,12,20H2,1-2H3,(H,21,26)(H,22,27,28)/b8-7+/t13-,14-,16-/m1/s1.
What are the key properties of (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide?
(E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide has a molecular weight of 412.49 g/mol, XLogP of -0.54, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-aminohexyl)-3-[1-[(1R)-1-[(2R,3R)-1,3-dihydroxybutan-2-yl]oxyethyl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 89467799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).