4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine

C21H27N5O — CID 56900676

IUPAC4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc([C@@H]2CN(c3cc(C)nc(N)n3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C21H27N5O/c1-13-11-18(24-21(22)23-13)26-12-17(14-3-5-16(27-2)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,17,19-20H,7-10,12H2,1-2H3,(H2,22,23,24)/t17-,19+,20+/m0/s1
InChIKeyHGELLRQYKAUOGK-DFQSSKMNSA-N
MW365.48 g/mol
LogP2.44
Rot. Bonds3

About 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine

4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine (PubChem CID 56900676) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine
PubChem CID56900676
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc([C@@H]2CN(c3cc(C)nc(N)n3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C21H27N5O/c1-13-11-18(24-21(22)23-13)26-12-17(14-3-5-16(27-2)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,17,19-20H,7-10,12H2,1-2H3,(H2,22,23,24)/t17-,19+,20+/m0/s1
InChIKeyHGELLRQYKAUOGK-DFQSSKMNSA-N
XLogP2.44
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine with MolForge

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Related Compounds

4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
CID 133120486
(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72886420
6-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N-dimethylpyrimidin-4-amine
CID 133127395
2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3,4-thiadiazole
CID 56881934
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 72935804
(2R,3S,6R)-5-(6-methoxypyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56912596
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985
(2R,3R,6R)-3-(4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72854068
(2,5-dimethylfuran-3-yl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72859171

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine (CID 56900676) is 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine is COc1ccc([C@@H]2CN(c3cc(C)nc(N)n3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine?
The InChIKey is HGELLRQYKAUOGK-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13-11-18(24-21(22)23-13)26-12-17(14-3-5-16(27-2)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,17,19-20H,7-10,12H2,1-2H3,(H2,22,23,24)/t17-,19+,20+/m0/s1.
What are the key properties of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine?
4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine has a molecular weight of 365.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 56900676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).