9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

C22H28N6O2 — CID 138387668

IUPAC9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1CCC2(CC1)NCC(C)(C)CNC2=O
InChIInChI=1S/C22H28N6O2/c1-15-17(12-24-18(27-15)16-5-4-8-23-11-16)19(29)28-9-6-22(7-10-28)20(30)25-13-21(2,3)14-26-22/h4-5,8,11-12,26H,6-7,9-10,13-14H2,1-3H3,(H,25,30)
InChIKeyKWNOXBZGOURTDQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.57
Rot. Bonds2

About 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 138387668) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID138387668
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESCc1nc(-c2cccnc2)ncc1C(=O)N1CCC2(CC1)NCC(C)(C)CNC2=O
InChIInChI=1S/C22H28N6O2/c1-15-17(12-24-18(27-15)16-5-4-8-23-11-16)19(29)28-9-6-22(7-10-28)20(30)25-13-21(2,3)14-26-22/h4-5,8,11-12,26H,6-7,9-10,13-14H2,1-3H3,(H,25,30)
InChIKeyKWNOXBZGOURTDQ-UHFFFAOYSA-N
XLogP1.57
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 74237399
[4-[(1R)-1-(dimethylamino)ethyl]piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193736
(3-aminoazepan-1-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 70767205
(3R,4S)-3-hydroxy-1-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 163306068
6-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 166623510
3-(2-methoxypyridine-4-carbonyl)-9,9-dimethyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138384370
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 91771542
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 72895677
9,9-dimethyl-3-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138380775
(4-methyl-2-phenylpyrimidin-5-yl)-thiomorpholin-4-ylmethanone
CID 119062800
(1S,5R)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155497797

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 138387668) is 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one is Cc1nc(-c2cccnc2)ncc1C(=O)N1CCC2(CC1)NCC(C)(C)CNC2=O.
What is the InChIKey of 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is KWNOXBZGOURTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-17(12-24-18(27-15)16-5-4-8-23-11-16)19(29)28-9-6-22(7-10-28)20(30)25-13-21(2,3)14-26-22/h4-5,8,11-12,26H,6-7,9-10,13-14H2,1-3H3,(H,25,30).
What are the key properties of 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 408.51 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 138387668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).