3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one

C17H20N6O2 — CID 123940563

IUPAC3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
SMILESCNCC=CC(=O)N1CC(Nc2cc(-c3ccncn3)c[nH]c2=O)C1
InChIInChI=1S/C17H20N6O2/c1-18-5-2-3-16(24)23-9-13(10-23)22-15-7-12(8-20-17(15)25)14-4-6-19-11-21-14/h2-4,6-8,11,13,18,22H,5,9-10H2,1H3,(H,20,25)
InChIKeyHGTYKCMVUIMJKS-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.23
Rot. Bonds6

About 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one

3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one (PubChem CID 123940563) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
PubChem CID123940563
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
SMILESCNCC=CC(=O)N1CC(Nc2cc(-c3ccncn3)c[nH]c2=O)C1
InChIInChI=1S/C17H20N6O2/c1-18-5-2-3-16(24)23-9-13(10-23)22-15-7-12(8-20-17(15)25)14-4-6-19-11-21-14/h2-4,6-8,11,13,18,22H,5,9-10H2,1H3,(H,20,25)
InChIKeyHGTYKCMVUIMJKS-UHFFFAOYSA-N
XLogP0.23
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123960746
3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 118251480
5-pyridin-4-yl-3-[[1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
CID 118250833
5-(6-methoxypyrimidin-4-yl)-3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]amino]-1H-pyridin-2-one
CID 118251290
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one
CID 153072221
5-(2-methoxy-4-pyridinyl)-3-[[1-[4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 123694858
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391
5-(2-ethylpyrimidin-4-yl)-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 152986961
3-[[1-[(E)-4-(oxan-4-yl)but-2-enoyl]azetidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251424
5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 118251053
5-pyridin-4-yl-3-[[(3R)-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]piperidin-3-yl]amino]-1H-pyridin-2-one
CID 118251363
3-[[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one (CID 123940563) is 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one is CNCC=CC(=O)N1CC(Nc2cc(-c3ccncn3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The InChIKey is HGTYKCMVUIMJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-18-5-2-3-16(24)23-9-13(10-23)22-15-7-12(8-20-17(15)25)14-4-6-19-11-21-14/h2-4,6-8,11,13,18,22H,5,9-10H2,1H3,(H,20,25).
What are the key properties of 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one has a molecular weight of 340.39 g/mol, XLogP of 0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 123940563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).