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

C18H21N5O3 — CID 109258830

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cnc(N2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C18H21N5O3/c24-16(20-11-14-2-1-5-19-10-14)15-12-21-17(22-13-15)23-6-3-18(4-7-23)25-8-9-26-18/h1-2,5,10,12-13H,3-4,6-9,11H2,(H,20,24)
InChIKeyVRXATQSCYBLXIA-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.14
Rot. Bonds4

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

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 109258830) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
PubChem CID109258830
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1cccnc1)c1cnc(N2CCC3(CC2)OCCO3)nc1
InChIInChI=1S/C18H21N5O3/c24-16(20-11-14-2-1-5-19-10-14)15-12-21-17(22-13-15)23-6-3-18(4-7-23)25-8-9-26-18/h1-2,5,10,12-13H,3-4,6-9,11H2,(H,20,24)
InChIKeyVRXATQSCYBLXIA-UHFFFAOYSA-N
XLogP1.14
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-acetylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109254754
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191186
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(furan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109254907
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-propylpyrimidine-5-carboxamide
CID 109246524
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963508
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42764551
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 109148778
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109260452
N-[3-(dimethylamino)propyl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109253348
N-(4-acetamidophenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109261697
N-tert-butyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidine-5-carboxamide
CID 109261642
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide (CID 109258830) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1cccnc1)c1cnc(N2CCC3(CC2)OCCO3)nc1.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is VRXATQSCYBLXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-16(20-11-14-2-1-5-19-10-14)15-12-21-17(22-13-15)23-6-3-18(4-7-23)25-8-9-26-18/h1-2,5,10,12-13H,3-4,6-9,11H2,(H,20,24).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.14, 4 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-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).