(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol

C21H23N3O — CID 56706134

IUPAC(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol
SMILESCCc1cc(N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)ncn1
InChIInChI=1S/C21H23N3O/c1-2-18-12-21(23-14-22-18)24-10-9-19(20(25)13-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19-20,25H,2,9-10,13H2,1H3/t19-,20+/m0/s1
InChIKeyRJIAMBOOMIMYQY-VQTJNVASSA-N
MW333.44 g/mol
LogP3.55
Rot. Bonds3

About (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol

(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol (PubChem CID 56706134) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol
PubChem CID56706134
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol
SMILESCCc1cc(N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)ncn1
InChIInChI=1S/C21H23N3O/c1-2-18-12-21(23-14-22-18)24-10-9-19(20(25)13-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19-20,25H,2,9-10,13H2,1H3/t19-,20+/m0/s1
InChIKeyRJIAMBOOMIMYQY-VQTJNVASSA-N
XLogP3.55
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol?
The IUPAC name of (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol (CID 56706134) is (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol is CCc1cc(N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)ncn1.
What is the InChIKey of (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol?
The InChIKey is RJIAMBOOMIMYQY-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23N3O/c1-2-18-12-21(23-14-22-18)24-10-9-19(20(25)13-24)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11-12,14,19-20,25H,2,9-10,13H2,1H3/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol?
(3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol has a molecular weight of 333.44 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(6-ethylpyrimidin-4-yl)-4-naphthalen-2-ylpiperidin-3-ol is sourced from PubChem (CID 56706134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).