(2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine

C29H29N3O — CID 25116059

IUPAC(2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1ncc(-c2cccc3c2C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC3)cn1
InChIInChI=1S/C29H29N3O/c1-33-29-30-18-25(19-31-29)27-14-8-13-24-15-16-26(17-28(24)27)32(20-22-9-4-2-5-10-22)21-23-11-6-3-7-12-23/h2-14,18-19,26H,15-17,20-21H2,1H3/t26-/m0/s1
InChIKeyOVDVVJPZBMPUME-SANMLTNESA-N
MW435.57 g/mol
LogP5.71
Rot. Bonds7

About (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine

(2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 25116059) has the molecular formula C29H29N3O and a molecular weight of 435.57 g/mol. Its IUPAC name is (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID25116059
Molecular FormulaC29H29N3O
Molecular Weight435.57 g/mol
Exact Mass435.23
IUPAC Name(2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1ncc(-c2cccc3c2C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC3)cn1
InChIInChI=1S/C29H29N3O/c1-33-29-30-18-25(19-31-29)27-14-8-13-24-15-16-26(17-28(24)27)32(20-22-9-4-2-5-10-22)21-23-11-6-3-7-12-23/h2-14,18-19,26H,15-17,20-21H2,1H3/t26-/m0/s1
InChIKeyOVDVVJPZBMPUME-SANMLTNESA-N
XLogP5.71
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 25116059) is (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine is COc1ncc(-c2cccc3c2C[C@@H](N(Cc2ccccc2)Cc2ccccc2)CC3)cn1.
What is the InChIKey of (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is OVDVVJPZBMPUME-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N3O/c1-33-29-30-18-25(19-31-29)27-14-8-13-24-15-16-26(17-28(24)27)32(20-22-9-4-2-5-10-22)21-23-11-6-3-7-12-23/h2-14,18-19,26H,15-17,20-21H2,1H3/t26-/m0/s1.
What are the key properties of (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine?
(2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 435.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dibenzyl-8-(2-methoxypyrimidin-5-yl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 25116059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).