2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide

C22H28N4O3 — CID 109331809

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C(C)C)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C22H28N4O3/c1-15(2)17-6-4-5-7-18(17)24-20(27)19-14-16(3)23-21(25-19)26-10-8-22(9-11-26)28-12-13-29-22/h4-7,14-15H,8-13H2,1-3H3,(H,24,27)
InChIKeyBIEBCPBWIPYUEF-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.50
Rot. Bonds4

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109331809) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109331809
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccccc2C(C)C)nc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C22H28N4O3/c1-15(2)17-6-4-5-7-18(17)24-20(27)19-14-16(3)23-21(25-19)26-10-8-22(9-11-26)28-12-13-29-22/h4-7,14-15H,8-13H2,1-3H3,(H,24,27)
InChIKeyBIEBCPBWIPYUEF-UHFFFAOYSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-propan-2-ylphenyl)pyridine-2-carboxamide
CID 109215694
N-(2,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidine-4-carboxamide
CID 109331799
N-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidine-4-carboxamide
CID 109331800
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109331795
2,6-dimethyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 110858050
N-(2-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989738
N-(2-chlorophenyl)-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324279
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109325330
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxo-N-(2-propan-2-ylphenyl)acetamide
CID 108985990
N-(2-chlorophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methylpyrimidin-4-amine
CID 112922979
2-(4-formylpiperazin-1-yl)-6-methyl-N-(2-methyl-6-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109326353
2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334370

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide (CID 109331809) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccccc2C(C)C)nc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is BIEBCPBWIPYUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15(2)17-6-4-5-7-18(17)24-20(27)19-14-16(3)23-21(25-19)26-10-8-22(9-11-26)28-12-13-29-22/h4-7,14-15H,8-13H2,1-3H3,(H,24,27).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2-propan-2-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109331809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).