(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine

C21H30N4O3 — CID 90859431

IUPAC(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
SMILESCCOc1nc(OC)nc(OCC)c1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H30N4O3/c1-4-27-19-16(20(28-5-2)25-21(24-19)26-3)14-23-17-12-9-13-22-18(17)15-10-7-6-8-11-15/h6-8,10-11,17-18,22-23H,4-5,9,12-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyFDPOUMVHLVDITD-ROUUACIJSA-N
MW386.50 g/mol
LogP2.87
Rot. Bonds9

About (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine

(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine (PubChem CID 90859431) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
PubChem CID90859431
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine
SMILESCCOc1nc(OC)nc(OCC)c1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIInChI=1S/C21H30N4O3/c1-4-27-19-16(20(28-5-2)25-21(24-19)26-3)14-23-17-12-9-13-22-18(17)15-10-7-6-8-11-15/h6-8,10-11,17-18,22-23H,4-5,9,12-14H2,1-3H3/t17-,18-/m0/s1
InChIKeyFDPOUMVHLVDITD-ROUUACIJSA-N
XLogP2.87
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
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-[[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)-N-[(2,4-dimethoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54042536
(2S,3S)-N-[(5-chloro-2-ethoxy-3-pyridinyl)methyl]-2-phenylpyrrolidin-3-amine;dihydrochloride
CID 143143382
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 22918527
(2S,3S)-N-[[2-(ethylamino)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 57158531

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine (CID 90859431) is (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine is CCOc1nc(OC)nc(OCC)c1CN[C@H]1CCCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
The InChIKey is FDPOUMVHLVDITD-ROUUACIJSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-4-27-19-16(20(28-5-2)25-21(24-19)26-3)14-23-17-12-9-13-22-18(17)15-10-7-6-8-11-15/h6-8,10-11,17-18,22-23H,4-5,9,12-14H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine?
(2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine has a molecular weight of 386.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(4,6-diethoxy-2-methoxypyrimidin-5-yl)methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 90859431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).