(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride

C23H36Cl2N4O3 — CID 159438727

IUPAC(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCCOc1nc(OC)c(CN(C)[C@H]2CCCN[C@H]2c2ccccc2)c(OC(C)C)n1.Cl.Cl
InChIInChI=1S/C23H34N4O3.2ClH/c1-6-29-23-25-21(28-5)18(22(26-23)30-16(2)3)15-27(4)19-13-10-14-24-20(19)17-11-8-7-9-12-17;;/h7-9,11-12,16,19-20,24H,6,10,13-15H2,1-5H3;2*1H/t19-,20-;;/m0../s1
InChIKeyLRXCRAMZWDNZAX-TULUPMBKSA-N
MW487.47 g/mol
LogP4.44
Rot. Bonds9

About (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride

(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride (PubChem CID 159438727) has the molecular formula C23H36Cl2N4O3 and a molecular weight of 487.47 g/mol. Its IUPAC name is (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride
PubChem CID159438727
Molecular FormulaC23H36Cl2N4O3
Molecular Weight487.47 g/mol
Exact Mass486.22
IUPAC Name(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride
SMILESCCOc1nc(OC)c(CN(C)[C@H]2CCCN[C@H]2c2ccccc2)c(OC(C)C)n1.Cl.Cl
InChIInChI=1S/C23H34N4O3.2ClH/c1-6-29-23-25-21(28-5)18(22(26-23)30-16(2)3)15-27(4)19-13-10-14-24-20(19)17-11-8-7-9-12-17;;/h7-9,11-12,16,19-20,24H,6,10,13-15H2,1-5H3;2*1H/t19-,20-;;/m0../s1
InChIKeyLRXCRAMZWDNZAX-TULUPMBKSA-N
XLogP4.44
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
CID 91527467
(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
CID 90859431
(2R,3R)-N-(2-ethylsulfanylphenyl)-N-methyl-2-phenylpiperidin-3-amine
CID 54262826
(2R,3R)-N-methyl-2-phenyl-N-thiophen-3-ylpiperidin-3-amine
CID 67725635
(2S,3S)-N-[(2,4-dimethoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine
CID 91370032
(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine
CID 90716839
(2S,3S)-3-fluoro-2-phenylpiperidine;hydrochloride
CID 167716918
(2R,3R)-N-[(2-ethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54131867
(3R)-3-methyl-2-phenylpiperidine
CID 155222992
(2S,3S)-3-fluoro-2-phenylpiperidine
CID 167716919
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
2-phenyl-3-(4-propan-2-yloxyphenyl)pyrrolidine
CID 62718142

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride (CID 159438727) is (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride is CCOc1nc(OC)c(CN(C)[C@H]2CCCN[C@H]2c2ccccc2)c(OC(C)C)n1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride?
The InChIKey is LRXCRAMZWDNZAX-TULUPMBKSA-N. The full InChI is InChI=1S/C23H34N4O3.2ClH/c1-6-29-23-25-21(28-5)18(22(26-23)30-16(2)3)15-27(4)19-13-10-14-24-20(19)17-11-8-7-9-12-17;;/h7-9,11-12,16,19-20,24H,6,10,13-15H2,1-5H3;2*1H/t19-,20-;;/m0../s1.
What are the key properties of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride?
(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride has a molecular weight of 487.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride is sourced from PubChem (CID 159438727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).