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

C22H32N4O3 — CID 91527467

IUPAC(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
SMILESCCOc1nc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c(OC(C)C)n1
InChIInChI=1S/C22H32N4O3/c1-5-28-22-25-20(27-4)17(21(26-22)29-15(2)3)14-24-18-12-9-13-23-19(18)16-10-7-6-8-11-16/h6-8,10-11,15,18-19,23-24H,5,9,12-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyBJBVPWXVIBPDLU-OALUTQOASA-N
MW400.52 g/mol
LogP3.25
Rot. Bonds9

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

(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine (PubChem CID 91527467) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
PubChem CID91527467
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
SMILESCCOc1nc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c(OC(C)C)n1
InChIInChI=1S/C22H32N4O3/c1-5-28-22-25-20(27-4)17(21(26-22)29-15(2)3)14-24-18-12-9-13-23-19(18)16-10-7-6-8-11-16/h6-8,10-11,15,18-19,23-24H,5,9,12-14H2,1-4H3/t18-,19-/m0/s1
InChIKeyBJBVPWXVIBPDLU-OALUTQOASA-N
XLogP3.25
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
CID 90859431
(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-N-methyl-2-phenylpiperidin-3-amine;dihydrochloride
CID 159438727
(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine
CID 90716839
(2S,3S)-N-[(2,4-dimethoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine
CID 91370032
(2R,3R)-N-[(2-ethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54131867
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
(2S,3S)-N-benzyl-2-phenylpiperidin-3-amine
CID 67754429
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
(2S,3S)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 22918527

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine (CID 91527467) is (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine is CCOc1nc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c(OC(C)C)n1.
What is the InChIKey of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
The InChIKey is BJBVPWXVIBPDLU-OALUTQOASA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-28-22-25-20(27-4)17(21(26-22)29-15(2)3)14-24-18-12-9-13-23-19(18)16-10-7-6-8-11-16/h6-8,10-11,15,18-19,23-24H,5,9,12-14H2,1-4H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[(2-ethoxy-4-methoxy-6-propan-2-yloxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine has a molecular weight of 400.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 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]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 91527467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).