4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid

C19H29N3O4 — CID 154797824

IUPAC4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid
SMILESCC1CC2(CCO1)CN(c1cc(C(C)(C)C)nc(C(=O)O)n1)CC(C)O2
InChIInChI=1S/C19H29N3O4/c1-12-9-19(6-7-25-12)11-22(10-13(2)26-19)15-8-14(18(3,4)5)20-16(21-15)17(23)24/h8,12-13H,6-7,9-11H2,1-5H3,(H,23,24)
InChIKeyXUYBDHKVFPSVMN-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.64
Rot. Bonds2

About 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid

4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid (PubChem CID 154797824) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid
PubChem CID154797824
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid
SMILESCC1CC2(CCO1)CN(c1cc(C(C)(C)C)nc(C(=O)O)n1)CC(C)O2
InChIInChI=1S/C19H29N3O4/c1-12-9-19(6-7-25-12)11-22(10-13(2)26-19)15-8-14(18(3,4)5)20-16(21-15)17(23)24/h8,12-13H,6-7,9-11H2,1-5H3,(H,23,24)
InChIKeyXUYBDHKVFPSVMN-UHFFFAOYSA-N
XLogP2.64
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid (CID 154797824) is 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid is CC1CC2(CCO1)CN(c1cc(C(C)(C)C)nc(C(=O)O)n1)CC(C)O2.
What is the InChIKey of 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid?
The InChIKey is XUYBDHKVFPSVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-12-9-19(6-7-25-12)11-22(10-13(2)26-19)15-8-14(18(3,4)5)20-16(21-15)17(23)24/h8,12-13H,6-7,9-11H2,1-5H3,(H,23,24).
What are the key properties of 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid?
4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-(2,10-dimethyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 154797824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).