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

C18H22N6O2 — CID 123960746

IUPAC3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
SMILESCN(C)CC=CC(=O)N1CC(Nc2cc(-c3ccncn3)c[nH]c2=O)C1
InChIInChI=1S/C18H22N6O2/c1-23(2)7-3-4-17(25)24-10-14(11-24)22-16-8-13(9-20-18(16)26)15-5-6-19-12-21-15/h3-6,8-9,12,14,22H,7,10-11H2,1-2H3,(H,20,26)
InChIKeyJFLMEHCSBCCWHU-UHFFFAOYSA-N
MW354.41 g/mol
LogP0.57
Rot. Bonds6

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

3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one (PubChem CID 123960746) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
PubChem CID123960746
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
SMILESCN(C)CC=CC(=O)N1CC(Nc2cc(-c3ccncn3)c[nH]c2=O)C1
InChIInChI=1S/C18H22N6O2/c1-23(2)7-3-4-17(25)24-10-14(11-24)22-16-8-13(9-20-18(16)26)15-5-6-19-12-21-15/h3-6,8-9,12,14,22H,7,10-11H2,1-2H3,(H,20,26)
InChIKeyJFLMEHCSBCCWHU-UHFFFAOYSA-N
XLogP0.57
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.57
H-Bond Donors ≤ 52
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-(methylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 123940563
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one
CID 153072221
3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118251445
3-[[(3S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 123976002
3-[[1-[(E)-4-(propan-2-ylamino)but-2-enoyl]azetidin-3-yl]methylamino]-5-pyrimidin-4-yl-1H-pyridin-2-one
CID 118251480
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764
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-aminobut-2-enoyl]pyrrolidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251023
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
3-[[1-[(E)-4-aminobut-2-enoyl]azetidin-3-yl]amino]-5-[6-(methylamino)pyrazin-2-yl]-1H-pyridin-2-one
CID 118251391

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one (CID 123960746) is 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one is CN(C)CC=CC(=O)N1CC(Nc2cc(-c3ccncn3)c[nH]c2=O)C1.
What is the InChIKey of 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
The InChIKey is JFLMEHCSBCCWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-23(2)7-3-4-17(25)24-10-14(11-24)22-16-8-13(9-20-18(16)26)15-5-6-19-12-21-15/h3-6,8-9,12,14,22H,7,10-11H2,1-2H3,(H,20,26).
What are the key properties of 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one?
3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one has a molecular weight of 354.41 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-pyrimidin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 123960746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).