4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine

C23H31N5O — CID 133120486

IUPAC4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
SMILESCOc1ccc([C@H]2CN(c3cc(C)nc(N(C)C)n3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C23H31N5O/c1-15-13-20(25-23(24-15)26(2)3)28-14-19(16-5-7-18(29-4)8-6-16)22-21(28)17-9-11-27(22)12-10-17/h5-8,13,17,19,21-22H,9-12,14H2,1-4H3/t19-,21+,22+/m1/s1
InChIKeyGEWFRDAEXGMXHD-HJNYFJLDSA-N
MW393.54 g/mol
LogP2.93
Rot. Bonds4

About 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine

4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine (PubChem CID 133120486) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
PubChem CID133120486
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
SMILESCOc1ccc([C@H]2CN(c3cc(C)nc(N(C)C)n3)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C23H31N5O/c1-15-13-20(25-23(24-15)26(2)3)28-14-19(16-5-7-18(29-4)8-6-16)22-21(28)17-9-11-27(22)12-10-17/h5-8,13,17,19,21-22H,9-12,14H2,1-4H3/t19-,21+,22+/m1/s1
InChIKeyGEWFRDAEXGMXHD-HJNYFJLDSA-N
XLogP2.93
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine
CID 56900676
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
(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72886420
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
(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
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
(2R,3R,6R)-3-(4-methoxyphenyl)-5-piperidin-4-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72898985

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine?
The IUPAC name of 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) is 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine is COc1ccc([C@H]2CN(c3cc(C)nc(N(C)C)n3)[C@H]3C4CCN(CC4)[C@@H]23)cc1.
What is the InChIKey of 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine?
The InChIKey is GEWFRDAEXGMXHD-HJNYFJLDSA-N. The full InChI is InChI=1S/C23H31N5O/c1-15-13-20(25-23(24-15)26(2)3)28-14-19(16-5-7-18(29-4)8-6-16)22-21(28)17-9-11-27(22)12-10-17/h5-8,13,17,19,21-22H,9-12,14H2,1-4H3/t19-,21+,22+/m1/s1.
What are the key properties of 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine?
4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine has a molecular weight of 393.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine is sourced from PubChem (CID 133120486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).