(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C19H25N3O3 — CID 33217316

IUPAC(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIInChI=1S/C19H25N3O3/c1-21-11-15(17(24)22(2)18(21)25)3-4-16(23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,5-10H2,1-2H3,(H,20,23)/b4-3+
InChIKeyVZTQNADSDBBJFO-ONEGZZNKSA-N
MW343.43 g/mol
LogP1.18
Rot. Bonds3

About (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 33217316) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID33217316
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O
InChIInChI=1S/C19H25N3O3/c1-21-11-15(17(24)22(2)18(21)25)3-4-16(23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,5-10H2,1-2H3,(H,20,23)/b4-3+
InChIKeyVZTQNADSDBBJFO-ONEGZZNKSA-N
XLogP1.18
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 33217316) is (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n(C)c1=O.
What is the InChIKey of (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is VZTQNADSDBBJFO-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-11-15(17(24)22(2)18(21)25)3-4-16(23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h3-4,11-14H,5-10H2,1-2H3,(H,20,23)/b4-3+.
What are the key properties of (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 343.43 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-adamantyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 33217316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).