(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol

C20H20N4O — CID 96572485

IUPAC(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCc1ccc(-c2ccnc(N3Cc4ccccc4[C@H](O)C3)n2)c(C)n1
InChIInChI=1S/C20H20N4O/c1-13-7-8-16(14(2)22-13)18-9-10-21-20(23-18)24-11-15-5-3-4-6-17(15)19(25)12-24/h3-10,19,25H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyJKRDAEBFOICBNB-LJQANCHMSA-N
MW332.41 g/mol
LogP3.21
Rot. Bonds2

About (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol

(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 96572485) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID96572485
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCc1ccc(-c2ccnc(N3Cc4ccccc4[C@H](O)C3)n2)c(C)n1
InChIInChI=1S/C20H20N4O/c1-13-7-8-16(14(2)22-13)18-9-10-21-20(23-18)24-11-15-5-3-4-6-17(15)19(25)12-24/h3-10,19,25H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyJKRDAEBFOICBNB-LJQANCHMSA-N
XLogP3.21
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 96572485) is (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol is Cc1ccc(-c2ccnc(N3Cc4ccccc4[C@H](O)C3)n2)c(C)n1.
What is the InChIKey of (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is JKRDAEBFOICBNB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N4O/c1-13-7-8-16(14(2)22-13)18-9-10-21-20(23-18)24-11-15-5-3-4-6-17(15)19(25)12-24/h3-10,19,25H,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol?
(4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 332.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 96572485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).