4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide

C21H27N5O4 — CID 53143983

IUPAC4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCOc1cccc(CNC(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2N)c1
InChIInChI=1S/C21H27N5O4/c1-2-28-16-5-3-4-15(12-16)13-23-19(27)17-14-24-20(25-18(17)22)26-8-6-21(7-9-26)29-10-11-30-21/h3-5,12,14H,2,6-11,13H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyZOAIOHGXYPBOPI-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.73
Rot. Bonds6

About 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide

4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 53143983) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID53143983
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESCCOc1cccc(CNC(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2N)c1
InChIInChI=1S/C21H27N5O4/c1-2-28-16-5-3-4-15(12-16)13-23-19(27)17-14-24-20(25-18(17)22)26-8-6-21(7-9-26)29-10-11-30-21/h3-5,12,14H,2,6-11,13H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyZOAIOHGXYPBOPI-UHFFFAOYSA-N
XLogP1.73
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[4-amino-5-(benzylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 53143945
4-amino-N-benzyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 53143942
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258830
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109306452
6-[(3-ethoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 75513273
3-amino-N-[(3-ethoxyphenyl)methyl]-2-methylbenzamide
CID 78984271
4-amino-N-benzyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 53143954
4-amino-2-(azepan-1-yl)-N-(4-ethoxyphenyl)pyrimidine-5-carboxamide
CID 53490821
4-amino-N-(4-ethoxyphenyl)-2-thiomorpholin-4-ylpyrimidine-5-carboxamide
CID 53144022
N-[(3-ethoxyphenyl)methyl]-2-piperidin-1-yl-5,6,7,8-tetrahydroquinazoline-6-carboxamide
CID 71836090
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109260452
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190371

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 53143983) is 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide is CCOc1cccc(CNC(=O)c2cnc(N3CCC4(CC3)OCCO4)nc2N)c1.
What is the InChIKey of 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is ZOAIOHGXYPBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-2-28-16-5-3-4-15(12-16)13-23-19(27)17-14-24-20(25-18(17)22)26-8-6-21(7-9-26)29-10-11-30-21/h3-5,12,14H,2,6-11,13H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide?
4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(3-ethoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 53143983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).