(E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid

C18H26N4O5 — CID 137097170

IUPAC(E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)C(=O)O
InChIInChI=1S/C18H26N4O5/c1-3-4-5-14(17(25)26)20-15(23)7-6-13-12(2)19-18(21-16(13)24)22-8-10-27-11-9-22/h3-4,14H,5-11H2,1-2H3,(H,20,23)(H,25,26)(H,19,21,24)/b4-3+
InChIKeyCBYKMRRMCVCGQR-ONEGZZNKSA-N
MW378.43 g/mol
LogP0.38
Rot. Bonds8

About (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid

(E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid (PubChem CID 137097170) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid
PubChem CID137097170
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name(E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)C(=O)O
InChIInChI=1S/C18H26N4O5/c1-3-4-5-14(17(25)26)20-15(23)7-6-13-12(2)19-18(21-16(13)24)22-8-10-27-11-9-22/h3-4,14H,5-11H2,1-2H3,(H,20,23)(H,25,26)(H,19,21,24)/b4-3+
InChIKeyCBYKMRRMCVCGQR-ONEGZZNKSA-N
XLogP0.38
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid (CID 137097170) is (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)C(=O)O.
What is the InChIKey of (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid?
The InChIKey is CBYKMRRMCVCGQR-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-3-4-5-14(17(25)26)20-15(23)7-6-13-12(2)19-18(21-16(13)24)22-8-10-27-11-9-22/h3-4,14H,5-11H2,1-2H3,(H,20,23)(H,25,26)(H,19,21,24)/b4-3+.
What are the key properties of (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid?
(E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid has a molecular weight of 378.43 g/mol, XLogP of 0.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 137097170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).