2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one

C21H29N3O2 — CID 70716648

IUPAC2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C21H29N3O2/c25-18-17(19(26)24-5-3-1-2-4-6-24)13-22-20(23-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,1-12H2,(H,22,23,25)
InChIKeyISMMHICNLKOVQP-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.25
Rot. Bonds2

About 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one

2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70716648) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70716648
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCCCCC1
InChIInChI=1S/C21H29N3O2/c25-18-17(19(26)24-5-3-1-2-4-6-24)13-22-20(23-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,1-12H2,(H,22,23,25)
InChIKeyISMMHICNLKOVQP-UHFFFAOYSA-N
XLogP3.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one (CID 70716648) is 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one is O=C(c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O)N1CCCCCC1.
What is the InChIKey of 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is ISMMHICNLKOVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-18-17(19(26)24-5-3-1-2-4-6-24)13-22-20(23-18)21-10-14-7-15(11-21)9-16(8-14)12-21/h13-16H,1-12H2,(H,22,23,25).
What are the key properties of 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one?
2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 355.48 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(azepane-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70716648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).