2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide

C21H26N4O4 — CID 109308616

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccnc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C21H26N4O4/c1-27-18-5-3-2-4-16(18)6-10-22-19(26)17-7-11-23-20(24-17)25-12-8-21(9-13-25)28-14-15-29-21/h2-5,7,11H,6,8-10,12-15H2,1H3,(H,22,26)
InChIKeyJETMDFSQJUIIAM-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.80
Rot. Bonds6

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109308616) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109308616
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccnc(N2CCC3(CC2)OCCO3)n1
InChIInChI=1S/C21H26N4O4/c1-27-18-5-3-2-4-16(18)6-10-22-19(26)17-7-11-23-20(24-17)25-12-8-21(9-13-25)28-14-15-29-21/h2-5,7,11H,6,8-10,12-15H2,1H3,(H,22,26)
InChIKeyJETMDFSQJUIIAM-UHFFFAOYSA-N
XLogP1.80
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(2-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306249
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306452
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282193
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302046
N-[2-(2-methoxyphenyl)ethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 66505284
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000606
2-(2-fluoroanilino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109308648
N-[2-(2-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306886
2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 109137808
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(2-methoxyphenyl)ethylamino]propan-1-one
CID 109025362
4-(2-fluorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 59421229
N-[2-(2-methoxyphenyl)ethyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109308618

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide (CID 109308616) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide is COc1ccccc1CCNC(=O)c1ccnc(N2CCC3(CC2)OCCO3)n1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is JETMDFSQJUIIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-27-18-5-3-2-4-16(18)6-10-22-19(26)17-7-11-23-20(24-17)25-12-8-21(9-13-25)28-14-15-29-21/h2-5,7,11H,6,8-10,12-15H2,1H3,(H,22,26).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109308616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).