2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine

C12H19N5O — CID 135116061

IUPAC2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nccc(N)n1)C2
InChIInChI=1S/C12H19N5O/c1-16-4-9-5-17(6-10(16)8-18-7-9)12-14-3-2-11(13)15-12/h2-3,9-10H,4-8H2,1H3,(H2,13,14,15)/t9-,10+/m1/s1
InChIKeyGGMDYYLECIXSSO-ZJUUUORDSA-N
MW249.32 g/mol
LogP-0.17
Rot. Bonds1

About 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine

2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine (PubChem CID 135116061) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine
PubChem CID135116061
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nccc(N)n1)C2
InChIInChI=1S/C12H19N5O/c1-16-4-9-5-17(6-10(16)8-18-7-9)12-14-3-2-11(13)15-12/h2-3,9-10H,4-8H2,1H3,(H2,13,14,15)/t9-,10+/m1/s1
InChIKeyGGMDYYLECIXSSO-ZJUUUORDSA-N
XLogP-0.17
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5S)-7-(4-aminopyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 166618486
(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135094804
2-(3-methoxyazetidin-1-yl)pyrimidin-4-amine
CID 126980763
(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135112460
(1S,5R)-9-methyl-7-(2-methylquinolin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155916368
2-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-4-amine
CID 117078995
2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-4-amine
CID 56887887
(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915384
2-[(3S)-3-aminopyrrolidin-1-yl]pyrimidin-4-amine
CID 90103653
(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 156550348
(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-fluoropiperidin-3-ol
CID 165390561
(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135114226

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine (CID 135116061) is 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine is CN1C[C@H]2COC[C@@H]1CN(c1nccc(N)n1)C2.
What is the InChIKey of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine?
The InChIKey is GGMDYYLECIXSSO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19N5O/c1-16-4-9-5-17(6-10(16)8-18-7-9)12-14-3-2-11(13)15-12/h2-3,9-10H,4-8H2,1H3,(H2,13,14,15)/t9-,10+/m1/s1.
What are the key properties of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine?
2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine has a molecular weight of 249.32 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine is sourced from PubChem (CID 135116061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).