(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide

C19H22N4O5 — CID 51360166

IUPAC(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](/C=C/C(=O)NCCc3cccnc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O5/c1-12-11-23(19(27)22-18(12)26)17-9-14(24)15(28-17)4-5-16(25)21-8-6-13-3-2-7-20-10-13/h2-5,7,10-11,14-15,17,24H,6,8-9H2,1H3,(H,21,25)(H,22,26,27)/b5-4+/t14-,15+,17+/m0/s1
InChIKeyNSOHQPOOIHYVRX-DHEQVYBJSA-N
MW386.41 g/mol
LogP-0.20
Rot. Bonds6

About (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide

(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide (PubChem CID 51360166) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
PubChem CID51360166
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](/C=C/C(=O)NCCc3cccnc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C19H22N4O5/c1-12-11-23(19(27)22-18(12)26)17-9-14(24)15(28-17)4-5-16(25)21-8-6-13-3-2-7-20-10-13/h2-5,7,10-11,14-15,17,24H,6,8-9H2,1H3,(H,21,25)(H,22,26,27)/b5-4+/t14-,15+,17+/m0/s1
InChIKeyNSOHQPOOIHYVRX-DHEQVYBJSA-N
XLogP-0.20
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide (CID 51360166) is (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide is Cc1cn([C@H]2C[C@H](O)[C@@H](/C=C/C(=O)NCCc3cccnc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
The InChIKey is NSOHQPOOIHYVRX-DHEQVYBJSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-12-11-23(19(27)22-18(12)26)17-9-14(24)15(28-17)4-5-16(25)21-8-6-13-3-2-7-20-10-13/h2-5,7,10-11,14-15,17,24H,6,8-9H2,1H3,(H,21,25)(H,22,26,27)/b5-4+/t14-,15+,17+/m0/s1.
What are the key properties of (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide?
(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide has a molecular weight of 386.41 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-(2-pyridin-3-ylethyl)prop-2-enamide is sourced from PubChem (CID 51360166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).