2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C26H31N5O2 — CID 59576895

IUPAC2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCN(c1nc(-c2ccncc2)cc(=O)n1C)C1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C26H31N5O2/c1-3-31(26-28-23(19-24(32)29(26)2)21-11-14-27-15-12-21)22-10-7-16-30(17-13-22)25(33)18-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,19,22H,3,7,10,13,16-18H2,1-2H3
InChIKeyRGZWVTHROJMKMJ-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.29
Rot. Bonds6

About 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 59576895) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID59576895
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCCN(c1nc(-c2ccncc2)cc(=O)n1C)C1CCCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C26H31N5O2/c1-3-31(26-28-23(19-24(32)29(26)2)21-11-14-27-15-12-21)22-10-7-16-30(17-13-22)25(33)18-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,19,22H,3,7,10,13,16-18H2,1-2H3
InChIKeyRGZWVTHROJMKMJ-UHFFFAOYSA-N
XLogP3.29
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 59576895) is 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is CCN(c1nc(-c2ccncc2)cc(=O)n1C)C1CCCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is RGZWVTHROJMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-3-31(26-28-23(19-24(32)29(26)2)21-11-14-27-15-12-21)22-10-7-16-30(17-13-22)25(33)18-20-8-5-4-6-9-20/h4-6,8-9,11-12,14-15,19,22H,3,7,10,13,16-18H2,1-2H3.
What are the key properties of 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 445.57 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(2-phenylacetyl)azepan-4-yl]amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 59576895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).