N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine

C22H23ClN4O — CID 112920523

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(C)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H23ClN4O/c1-14-10-19(20(28-3)12-18(14)23)25-21-11-15(2)24-22(26-21)27-9-8-16-6-4-5-7-17(16)13-27/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,25,26)
InChIKeyZHPORMJCUVWPQC-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.06
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine (PubChem CID 112920523) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine
PubChem CID112920523
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine
SMILESCOc1cc(Cl)c(C)cc1Nc1cc(C)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H23ClN4O/c1-14-10-19(20(28-3)12-18(14)23)25-21-11-15(2)24-22(26-21)27-9-8-16-6-4-5-7-17(16)13-27/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,25,26)
InChIKeyZHPORMJCUVWPQC-UHFFFAOYSA-N
XLogP5.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 112920449
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112920457
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953220
2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-(2-propan-2-yloxyphenyl)pyrimidin-4-amine
CID 112920489
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 112918175
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 46507574
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methylpyrimidin-4-amine
CID 112926765
2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-6-methylpyrimidin-4-amine
CID 55080744
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 112924619
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-4-amine
CID 112920508
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 112920435
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 112894395

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine (CID 112920523) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine is COc1cc(Cl)c(C)cc1Nc1cc(C)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine?
The InChIKey is ZHPORMJCUVWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-14-10-19(20(28-3)12-18(14)23)25-21-11-15(2)24-22(26-21)27-9-8-16-6-4-5-7-17(16)13-27/h4-7,10-12H,8-9,13H2,1-3H3,(H,24,25,26).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine has a molecular weight of 394.91 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 112920523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).