4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one

C16H26N2O2 — CID 136963588

IUPAC4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C(C)(C)C)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C16H26N2O2/c1-15(2,3)12-11-13(19)18-14(17-12)16(20-4)9-7-5-6-8-10-16/h11H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyAXTQJVOJQYLHHE-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.26
Rot. Bonds2

About 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one

4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (PubChem CID 136963588) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
PubChem CID136963588
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
SMILESCOC1(c2nc(C(C)(C)C)cc(=O)[nH]2)CCCCCC1
InChIInChI=1S/C16H26N2O2/c1-15(2,3)12-11-13(19)18-14(17-12)16(20-4)9-7-5-6-8-10-16/h11H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyAXTQJVOJQYLHHE-UHFFFAOYSA-N
XLogP3.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963824
4-hydroxy-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one
CID 116745095
4-tert-butyl-2-(2-methyloxan-2-yl)-1H-pyrimidin-6-one
CID 136287886
2-(1-methoxycyclopentyl)-4-propyl-1H-pyrimidin-6-one
CID 136773812
4-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 136773813
4-ethyl-2-(1-methoxycyclopentyl)-1H-pyrimidin-6-one
CID 136773814
2-(1-methoxycyclopentyl)-4-propan-2-yl-1H-pyrimidin-6-one
CID 136951892
4-amino-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 136960386
2-(1-methoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963554
2-(1-ethoxycycloheptyl)-4-methyl-1H-pyrimidin-6-one
CID 136963562
2-(1-methoxycycloheptyl)-4-propyl-1H-pyrimidin-6-one
CID 136963569
2-[cyclohexyl(ethoxy)methyl]-4-propyl-1H-pyrimidin-6-one
CID 136963570

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one (CID 136963588) is 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is COC1(c2nc(C(C)(C)C)cc(=O)[nH]2)CCCCCC1.
What is the InChIKey of 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
The InChIKey is AXTQJVOJQYLHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-15(2,3)12-11-13(19)18-14(17-12)16(20-4)9-7-5-6-8-10-16/h11H,5-10H2,1-4H3,(H,17,18,19).
What are the key properties of 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one?
4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one has a molecular weight of 278.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136963588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).