(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine

C22H30N4O4 — CID 90716839

IUPAC(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1nc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c(O[C@@H]2CCOC2)n1
InChIInChI=1S/C22H30N4O4/c1-27-20-17(21(26-22(25-20)28-2)30-16-10-12-29-14-16)13-24-18-9-6-11-23-19(18)15-7-4-3-5-8-15/h3-5,7-8,16,18-19,23-24H,6,9-14H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyJLUBUVRJBRLHPL-NEWSRXKRSA-N
MW414.51 g/mol
LogP2.24
Rot. Bonds8

About (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 90716839) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine
PubChem CID90716839
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine
SMILESCOc1nc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c(O[C@@H]2CCOC2)n1
InChIInChI=1S/C22H30N4O4/c1-27-20-17(21(26-22(25-20)28-2)30-16-10-12-29-14-16)13-24-18-9-6-11-23-19(18)15-7-4-3-5-8-15/h3-5,7-8,16,18-19,23-24H,6,9-14H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyJLUBUVRJBRLHPL-NEWSRXKRSA-N
XLogP2.24
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2-phenylpiperidin-3-amine
CID 91527467
(2S,3S)-N-[(2,4-dimethoxy-3-pyridinyl)methyl]-2-phenylpiperidin-3-amine
CID 91370032
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)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 22918527
(2S,3S)-N-[[5-(furan-3-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 11793012
N-[[5-(furan-3-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 23276835
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine (CID 90716839) is (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine is COc1nc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c(O[C@@H]2CCOC2)n1.
What is the InChIKey of (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is JLUBUVRJBRLHPL-NEWSRXKRSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-27-20-17(21(26-22(25-20)28-2)30-16-10-12-29-14-16)13-24-18-9-6-11-23-19(18)15-7-4-3-5-8-15/h3-5,7-8,16,18-19,23-24H,6,9-14H2,1-2H3/t16-,18+,19+/m1/s1.
What are the key properties of (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 414.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2,4-dimethoxy-6-[(3R)-oxolan-3-yl]oxypyrimidin-5-yl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 90716839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).