(5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C20H25N5O3 — CID 95725620

IUPAC(5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1ncccc1Oc1ncnc(N2CCC[C@]3(CC2)CN(C)C(=O)O3)c1C
InChIInChI=1S/C20H25N5O3/c1-14-17(22-13-23-18(14)27-16-6-4-9-21-15(16)2)25-10-5-7-20(8-11-25)12-24(3)19(26)28-20/h4,6,9,13H,5,7-8,10-12H2,1-3H3/t20-/m0/s1
InChIKeyPZWJKEIBODEIMX-FQEVSTJZSA-N
MW383.45 g/mol
LogP3.09
Rot. Bonds3

About (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95725620) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95725620
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name(5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1ncccc1Oc1ncnc(N2CCC[C@]3(CC2)CN(C)C(=O)O3)c1C
InChIInChI=1S/C20H25N5O3/c1-14-17(22-13-23-18(14)27-16-6-4-9-21-15(16)2)25-10-5-7-20(8-11-25)12-24(3)19(26)28-20/h4,6,9,13H,5,7-8,10-12H2,1-3H3/t20-/m0/s1
InChIKeyPZWJKEIBODEIMX-FQEVSTJZSA-N
XLogP3.09
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S,5S)-tert-butyl 3-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 54585570
[8-(3-methylphenyl)-9-oxa-2,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaen-7-yl] N,N-diethylcarbamate
CID 10949143
[8-(4-methylphenyl)-9-oxa-2,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaen-7-yl] N,N-dimethylcarbamate
CID 11783380
Tert-butyl 3-[5-[(3-cyano-4-pyridinyl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 73350444
Diethyl-carbamic acid 5-phenyl-6-oxa-10,10b-diaza-benzo[e]azulen-4-yl ester
CID 11025188
Isopropyl 4-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 16036825
Tert-butyl 4-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029603
Tert-butyl 4-{5-[(3-methoxypyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51029782
Tert-butyl 4-{5-[(3-methylpyridin-4-yl)methoxy]pyrimidin-2-yl}piperazine-1-carboxylate
CID 51030811
(5S)-tert-butyl 5-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54583648
Isopropyl 9-anti-({5-Methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}oxy)-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 54584353
(5R)-tert-butyl 5-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54586548

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95725620) is (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1ncccc1Oc1ncnc(N2CCC[C@]3(CC2)CN(C)C(=O)O3)c1C.
What is the InChIKey of (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is PZWJKEIBODEIMX-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14-17(22-13-23-18(14)27-16-6-4-9-21-15(16)2)25-10-5-7-20(8-11-25)12-24(3)19(26)28-20/h4,6,9,13H,5,7-8,10-12H2,1-3H3/t20-/m0/s1.
What are the key properties of (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 383.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95725620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).