(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol

C21H21N3O — CID 96572853

IUPAC(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCc1cccc(-c2ncc(CN3Cc4ccccc4[C@@H](O)C3)cn2)c1
InChIInChI=1S/C21H21N3O/c1-15-5-4-7-17(9-15)21-22-10-16(11-23-21)12-24-13-18-6-2-3-8-19(18)20(25)14-24/h2-11,20,25H,12-14H2,1H3/t20-/m0/s1
InChIKeyDRBMVPWGXUATLH-FQEVSTJZSA-N
MW331.42 g/mol
LogP3.50
Rot. Bonds3

About (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol

(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 96572853) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID96572853
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCc1cccc(-c2ncc(CN3Cc4ccccc4[C@@H](O)C3)cn2)c1
InChIInChI=1S/C21H21N3O/c1-15-5-4-7-17(9-15)21-22-10-16(11-23-21)12-24-13-18-6-2-3-8-19(18)20(25)14-24/h2-11,20,25H,12-14H2,1H3/t20-/m0/s1
InChIKeyDRBMVPWGXUATLH-FQEVSTJZSA-N
XLogP3.50
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 77090077
5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(3-methylphenyl)pyrimidine
CID 99939084
3-methyl-7-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 47000558
(3S,4R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]pyrrolidin-3-ol
CID 134712466
[4-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56915918
1-[1-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]pyrrolidin-2-one
CID 74239581
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263019
1-[4-[[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiophen-2-yl]ethanone
CID 96580216
(6R,11S)-11-hydroxy-8-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 163311348
2-[[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-6-methyl-1H-quinolin-4-one
CID 97154666
2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-4-one
CID 72936620
1-[2-(3-methylphenyl)pyrimidin-5-yl]butan-2-amine
CID 62757551

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 96572853) is (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol is Cc1cccc(-c2ncc(CN3Cc4ccccc4[C@@H](O)C3)cn2)c1.
What is the InChIKey of (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is DRBMVPWGXUATLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-5-4-7-17(9-15)21-22-10-16(11-23-21)12-24-13-18-6-2-3-8-19(18)20(25)14-24/h2-11,20,25H,12-14H2,1H3/t20-/m0/s1.
What are the key properties of (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?
(4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 331.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 96572853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).