N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine

C26H32N4O — CID 22951073

IUPACN-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
SMILESCCc1nc(Nc2ccc(C)cc2C)nc(N2CCc3ccccc3C2C)c1COC
InChIInChI=1S/C26H32N4O/c1-6-23-22(16-31-5)25(30-14-13-20-9-7-8-10-21(20)19(30)4)29-26(27-23)28-24-12-11-17(2)15-18(24)3/h7-12,15,19H,6,13-14,16H2,1-5H3,(H,27,28,29)
InChIKeyDKUHFSZCDQXLMD-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.67
Rot. Bonds6

About N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine

N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine (PubChem CID 22951073) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
PubChem CID22951073
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC NameN-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
SMILESCCc1nc(Nc2ccc(C)cc2C)nc(N2CCc3ccccc3C2C)c1COC
InChIInChI=1S/C26H32N4O/c1-6-23-22(16-31-5)25(30-14-13-20-9-7-8-10-21(20)19(30)4)29-26(27-23)28-24-12-11-17(2)15-18(24)3/h7-12,15,19H,6,13-14,16H2,1-5H3,(H,27,28,29)
InChIKeyDKUHFSZCDQXLMD-UHFFFAOYSA-N
XLogP5.67
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-ethyl-5-[(2S)-1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 11963546
6-Ethyl-5-[1-(3-methoxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 23628221
6-Ethyl-5-[1-(3-methoxypropyl)-2-phenyl-1,2,3,4-tetrahydroquinolin-7-yl]pyrimidine-2,4-diamine
CID 23647915
5-Hydroxymethyl-6-methyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine
CID 18613781
2-(2,6-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71238910
6-[[3,4,5-tris(methoxymethyl)-N-methylanilino]methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 44388478
2-(2,6-dimethylphenyl)-N,N-dimethyl-6-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 71238924
2-(2,5-dimethylphenyl)-4-[(2R,4R)-4-methoxy-2-methylpiperidin-1-yl]-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 71239098
4-[2-(2,6-dimethylphenyl)-6-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,2-dimethylmorpholine
CID 71495144
US12053473, Example I-154
CID 147699472
US12053473, Example I-290
CID 155521517
~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
CID 170452578

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine (CID 22951073) is N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine is CCc1nc(Nc2ccc(C)cc2C)nc(N2CCc3ccccc3C2C)c1COC.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
The InChIKey is DKUHFSZCDQXLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-6-23-22(16-31-5)25(30-14-13-20-9-7-8-10-21(20)19(30)4)29-26(27-23)28-24-12-11-17(2)15-18(24)3/h7-12,15,19H,6,13-14,16H2,1-5H3,(H,27,28,29).
What are the key properties of N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine?
N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine has a molecular weight of 416.57 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-ethyl-5-(methoxymethyl)-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 22951073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).