N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide

C22H28N4O3 — CID 109261675

IUPACN-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1
InChIInChI=1S/C22H28N4O3/c1-21(2,3)17-4-6-18(7-5-17)25-19(27)16-14-23-20(24-15-16)26-10-8-22(9-11-26)28-12-13-29-22/h4-7,14-15H,8-13H2,1-3H3,(H,25,27)
InChIKeyBBTSVCZSVLYKBL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.37
Rot. Bonds3

About N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide

N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide (PubChem CID 109261675) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
PubChem CID109261675
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1
InChIInChI=1S/C22H28N4O3/c1-21(2,3)17-4-6-18(7-5-17)25-19(27)16-14-23-20(24-15-16)26-10-8-22(9-11-26)28-12-13-29-22/h4-7,14-15H,8-13H2,1-3H3,(H,25,27)
InChIKeyBBTSVCZSVLYKBL-UHFFFAOYSA-N
XLogP3.37
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109261697
4-tert-butyl-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]benzamide
CID 112984216
2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109264979
N-tert-butyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109261642
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(2-fluorophenyl)pyrimidine-5-carboxamide
CID 109261676
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-propylpyrimidine-5-carboxamide
CID 109246524
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109159983
N-(4-acetylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-4-carboxamide
CID 109309972
[6-(4-tert-butylanilino)-3-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109160057
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010
4-chloro-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]benzamide
CID 113014074

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide (CID 109261675) is N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide?
The InChIKey is BBTSVCZSVLYKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21(2,3)17-4-6-18(7-5-17)25-19(27)16-14-23-20(24-15-16)26-10-8-22(9-11-26)28-12-13-29-22/h4-7,14-15H,8-13H2,1-3H3,(H,25,27).
What are the key properties of N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide?
N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109261675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).