3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide

C18H27N5O2 — CID 171139889

IUPAC3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide
SMILESCN(C)c1ncc(C=CC(=O)NCC2CC3(CCNCC3)CO2)cn1
InChIInChI=1S/C18H27N5O2/c1-23(2)17-21-10-14(11-22-17)3-4-16(24)20-12-15-9-18(13-25-15)5-7-19-8-6-18/h3-4,10-11,15,19H,5-9,12-13H2,1-2H3,(H,20,24)
InChIKeyGARDZONTSKTYKA-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.83
Rot. Bonds5

About 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide

3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide (PubChem CID 171139889) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide
PubChem CID171139889
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide
SMILESCN(C)c1ncc(C=CC(=O)NCC2CC3(CCNCC3)CO2)cn1
InChIInChI=1S/C18H27N5O2/c1-23(2)17-21-10-14(11-22-17)3-4-16(24)20-12-15-9-18(13-25-15)5-7-19-8-6-18/h3-4,10-11,15,19H,5-9,12-13H2,1-2H3,(H,20,24)
InChIKeyGARDZONTSKTYKA-UHFFFAOYSA-N
XLogP0.83
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US10233188, Example 62
CID 134257175
US10233188, Example 64
CID 134257296
US10800783, Example 64
CID 134272358
US10233188, Example 65
CID 134257181
US10233188, Example 63
CID 134257309
3-(2-aminopyrimidin-5-yl)-N-methyl-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 168452153
2-(oxolan-2-ylmethylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 118295978
4-[[8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134247636
4-[[8-(2-hydroxy-2-methylcyclopentyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134247655
4-[[8-[(1R,2S)-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134257297
4-[[6-methyl-8-[(1R,2S)-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-1-sulfonamide
CID 134257359
2-(methylamino)-8-[[(2R)-morpholin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 140664960

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide (CID 171139889) is 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide is CN(C)c1ncc(C=CC(=O)NCC2CC3(CCNCC3)CO2)cn1.
What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide?
The InChIKey is GARDZONTSKTYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-23(2)17-21-10-14(11-22-17)3-4-16(24)20-12-15-9-18(13-25-15)5-7-19-8-6-18/h3-4,10-11,15,19H,5-9,12-13H2,1-2H3,(H,20,24).
What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide?
3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide has a molecular weight of 345.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-oxa-8-azaspiro[4.5]decan-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 171139889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).