5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one

C17H19N5O2 — CID 118251053

IUPAC5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC(Nc2cc(-c3cc(NC)ccn3)c[nH]c2=O)C1
InChIInChI=1S/C17H19N5O2/c1-3-16(23)22-9-13(10-22)21-15-6-11(8-20-17(15)24)14-7-12(18-2)4-5-19-14/h3-8,13,21H,1,9-10H2,2H3,(H,18,19)(H,20,24)
InChIKeySLBJQFMPDSTHPQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.29
Rot. Bonds5

About 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one

5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one (PubChem CID 118251053) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
PubChem CID118251053
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
SMILESC=CC(=O)N1CC(Nc2cc(-c3cc(NC)ccn3)c[nH]c2=O)C1
InChIInChI=1S/C17H19N5O2/c1-3-16(23)22-9-13(10-22)21-15-6-11(8-20-17(15)24)14-7-12(18-2)4-5-19-14/h3-8,13,21H,1,9-10H2,2H3,(H,18,19)(H,20,24)
InChIKeySLBJQFMPDSTHPQ-UHFFFAOYSA-N
XLogP1.29
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
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 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one?
The IUPAC name of 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one (CID 118251053) is 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one is C=CC(=O)N1CC(Nc2cc(-c3cc(NC)ccn3)c[nH]c2=O)C1.
What is the InChIKey of 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one?
The InChIKey is SLBJQFMPDSTHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-3-16(23)22-9-13(10-22)21-15-6-11(8-20-17(15)24)14-7-12(18-2)4-5-19-14/h3-8,13,21H,1,9-10H2,2H3,(H,18,19)(H,20,24).
What are the key properties of 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one?
5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one has a molecular weight of 325.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one is sourced from PubChem (CID 118251053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).