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

C20H26N6O2 — CID 153072221

IUPAC3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one
SMILESCCc1nccc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN(C)C)C3)c2)n1
InChIInChI=1S/C20H26N6O2/c1-4-18-21-8-7-16(24-18)14-10-17(20(28)22-11-14)23-15-12-26(13-15)19(27)6-5-9-25(2)3/h5-8,10-11,15,23H,4,9,12-13H2,1-3H3,(H,22,28)/b6-5+
InChIKeyVLOPSLNZVZUUEQ-AATRIKPKSA-N
MW382.47 g/mol
LogP1.13
Rot. Bonds7

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

3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one (PubChem CID 153072221) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one
PubChem CID153072221
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one
SMILESCCc1nccc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN(C)C)C3)c2)n1
InChIInChI=1S/C20H26N6O2/c1-4-18-21-8-7-16(24-18)14-10-17(20(28)22-11-14)23-15-12-26(13-15)19(27)6-5-9-25(2)3/h5-8,10-11,15,23H,4,9,12-13H2,1-3H3,(H,22,28)/b6-5+
InChIKeyVLOPSLNZVZUUEQ-AATRIKPKSA-N
XLogP1.13
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one?
The IUPAC name of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one (CID 153072221) is 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one.
What is the SMILES notation for 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one?
The canonical SMILES for 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one is CCc1nccc(-c2c[nH]c(=O)c(NC3CN(C(=O)/C=C/CN(C)C)C3)c2)n1.
What is the InChIKey of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one?
The InChIKey is VLOPSLNZVZUUEQ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-4-18-21-8-7-16(24-18)14-10-17(20(28)22-11-14)23-15-12-26(13-15)19(27)6-5-9-25(2)3/h5-8,10-11,15,23H,4,9,12-13H2,1-3H3,(H,22,28)/b6-5+.
What are the key properties of 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one?
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one has a molecular weight of 382.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]amino]-5-(2-ethylpyrimidin-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 153072221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).