3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one

C18H22N6O3 — CID 118251314

IUPAC3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one
SMILESCOc1nccc(-c2c[nH]c(=O)c(N(C)C3CN(C(=O)/C=C/CN)C3)c2)n1
InChIInChI=1S/C18H22N6O3/c1-23(13-10-24(11-13)16(25)4-3-6-19)15-8-12(9-21-17(15)26)14-5-7-20-18(22-14)27-2/h3-5,7-9,13H,6,10-11,19H2,1-2H3,(H,21,26)/b4-3+
InChIKeyPJDMMFXQTICAPC-ONEGZZNKSA-N
MW370.41 g/mol
LogP0.00
Rot. Bonds6

About 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one

3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one (PubChem CID 118251314) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one
PubChem CID118251314
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one
SMILESCOc1nccc(-c2c[nH]c(=O)c(N(C)C3CN(C(=O)/C=C/CN)C3)c2)n1
InChIInChI=1S/C18H22N6O3/c1-23(13-10-24(11-13)16(25)4-3-6-19)15-8-12(9-21-17(15)26)14-5-7-20-18(22-14)27-2/h3-5,7-9,13H,6,10-11,19H2,1-2H3,(H,21,26)/b4-3+
InChIKeyPJDMMFXQTICAPC-ONEGZZNKSA-N
XLogP0.00
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one (CID 118251314) is 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one is COc1nccc(-c2c[nH]c(=O)c(N(C)C3CN(C(=O)/C=C/CN)C3)c2)n1.
What is the InChIKey of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one?
The InChIKey is PJDMMFXQTICAPC-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-23(13-10-24(11-13)16(25)4-3-6-19)15-8-12(9-21-17(15)26)14-5-7-20-18(22-14)27-2/h3-5,7-9,13H,6,10-11,19H2,1-2H3,(H,21,26)/b4-3+.
What are the key properties of 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one?
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one has a molecular weight of 370.41 g/mol, XLogP of 0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]-methylamino]-5-(2-methoxypyrimidin-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 118251314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).