6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one

C17H27N3O3 — CID 91777142

IUPAC6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one
SMILESCCCOC1CCCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C17H27N3O3/c1-5-9-23-12-7-6-8-20(11-12)15(21)13-10-14(17(2,3)4)19-16(22)18-13/h10,12H,5-9,11H2,1-4H3,(H,18,19,22)
InChIKeyWHQVWKLSMKKFGQ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.10
Rot. Bonds4

About 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one

6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one (PubChem CID 91777142) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one
PubChem CID91777142
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one
SMILESCCCOC1CCCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1
InChIInChI=1S/C17H27N3O3/c1-5-9-23-12-7-6-8-20(11-12)15(21)13-10-14(17(2,3)4)19-16(22)18-13/h10,12H,5-9,11H2,1-4H3,(H,18,19,22)
InChIKeyWHQVWKLSMKKFGQ-UHFFFAOYSA-N
XLogP2.10
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one (CID 91777142) is 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one is CCCOC1CCCN(C(=O)c2cc(C(C)(C)C)[nH]c(=O)n2)C1.
What is the InChIKey of 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one?
The InChIKey is WHQVWKLSMKKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-9-23-12-7-6-8-20(11-12)15(21)13-10-14(17(2,3)4)19-16(22)18-13/h10,12H,5-9,11H2,1-4H3,(H,18,19,22).
What are the key properties of 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one?
6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one has a molecular weight of 321.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3-propoxypiperidine-1-carbonyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 91777142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).