2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C23H26N4O2 — CID 143560840

IUPAC2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCN(CC1CCOc2ccccc2C1)c1nc(-c2ccncc2)cc(=O)n1C
InChIInChI=1S/C23H26N4O2/c1-3-27(16-17-10-13-29-21-7-5-4-6-19(21)14-17)23-25-20(15-22(28)26(23)2)18-8-11-24-12-9-18/h4-9,11-12,15,17H,3,10,13-14,16H2,1-2H3
InChIKeyHXURSCHRNRGKKM-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.31
Rot. Bonds5

About 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 143560840) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID143560840
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCN(CC1CCOc2ccccc2C1)c1nc(-c2ccncc2)cc(=O)n1C
InChIInChI=1S/C23H26N4O2/c1-3-27(16-17-10-13-29-21-7-5-4-6-19(21)14-17)23-25-20(15-22(28)26(23)2)18-8-11-24-12-9-18/h4-9,11-12,15,17H,3,10,13-14,16H2,1-2H3
InChIKeyHXURSCHRNRGKKM-UHFFFAOYSA-N
XLogP3.31
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 143560840) is 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CCN(CC1CCOc2ccccc2C1)c1nc(-c2ccncc2)cc(=O)n1C.
What is the InChIKey of 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is HXURSCHRNRGKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-27(16-17-10-13-29-21-7-5-4-6-19(21)14-17)23-25-20(15-22(28)26(23)2)18-8-11-24-12-9-18/h4-9,11-12,15,17H,3,10,13-14,16H2,1-2H3.
What are the key properties of 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 390.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 143560840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).