1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate

C20H22N4O3 — CID 174999472

IUPAC1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1cncc(-c2ccncc2NC(=O)C(C)C=C)c1
InChIInChI=1S/C20H22N4O3/c1-4-6-18(27-20(21)26)15-9-14(10-23-11-15)16-7-8-22-12-17(16)24-19(25)13(3)5-2/h4-5,7-13,18H,1-2,6H2,3H3,(H2,21,26)(H,24,25)
InChIKeyNORAHSGWMSTXBP-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.62
Rot. Bonds8

About 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate

1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate (PubChem CID 174999472) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate.

Molecular Properties

Compound Name1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate
PubChem CID174999472
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate
SMILESC=CCC(OC(N)=O)c1cncc(-c2ccncc2NC(=O)C(C)C=C)c1
InChIInChI=1S/C20H22N4O3/c1-4-6-18(27-20(21)26)15-9-14(10-23-11-15)16-7-8-22-12-17(16)24-19(25)13(3)5-2/h4-5,7-13,18H,1-2,6H2,3H3,(H2,21,26)(H,24,25)
InChIKeyNORAHSGWMSTXBP-UHFFFAOYSA-N
XLogP3.62
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate?
The IUPAC name of 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate (CID 174999472) is 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate.
What is the SMILES notation for 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate?
The canonical SMILES for 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate is C=CCC(OC(N)=O)c1cncc(-c2ccncc2NC(=O)C(C)C=C)c1.
What is the InChIKey of 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate?
The InChIKey is NORAHSGWMSTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-4-6-18(27-20(21)26)15-9-14(10-23-11-15)16-7-8-22-12-17(16)24-19(25)13(3)5-2/h4-5,7-13,18H,1-2,6H2,3H3,(H2,21,26)(H,24,25).
What are the key properties of 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate?
1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate has a molecular weight of 366.42 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(2-methylbut-3-enoylamino)-4-pyridinyl]-3-pyridinyl]but-3-enyl carbamate is sourced from PubChem (CID 174999472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).