1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

C26H33N5O2 — CID 25158236

IUPAC1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2ccnc(N3CCc4cc(OC)c(OC)cc4C3)n2)c(C)c1
InChIInChI=1S/C26H33N5O2/c1-6-30(7-2)21-8-9-22(18(3)14-21)28-25-10-12-27-26(29-25)31-13-11-19-15-23(32-4)24(33-5)16-20(19)17-31/h8-10,12,14-16H,6-7,11,13,17H2,1-5H3,(H,27,28,29)
InChIKeyUSFZCSUMMIQOCG-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.95
Rot. Bonds8

About 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 25158236) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID25158236
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2ccnc(N3CCc4cc(OC)c(OC)cc4C3)n2)c(C)c1
InChIInChI=1S/C26H33N5O2/c1-6-30(7-2)21-8-9-22(18(3)14-21)28-25-10-12-27-26(29-25)31-13-11-19-15-23(32-4)24(33-5)16-20(19)17-31/h8-10,12,14-16H,6-7,11,13,17H2,1-5H3,(H,27,28,29)
InChIKeyUSFZCSUMMIQOCG-UHFFFAOYSA-N
XLogP4.95
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine with MolForge

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Related Compounds

4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112958864
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)pyrimidin-4-amine
CID 112894395
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethylpyrimidin-2-amine
CID 112899186
methyl 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]acetate
CID 167882627
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 112894394
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902163
2-N-[4-(diethylamino)-2-methylphenyl]-4-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892245
4-N,4-N-diethyl-2-methyl-1-N-[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]benzene-1,4-diamine
CID 112946118
N-butyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyrimidine-4-carboxamide
CID 109311171
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-propylpyrimidine-2,4-diamine
CID 112881982
6,7-dimethoxy-2-(2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112884051

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 25158236) is 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2ccnc(N3CCc4cc(OC)c(OC)cc4C3)n2)c(C)c1.
What is the InChIKey of 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is USFZCSUMMIQOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-6-30(7-2)21-8-9-22(18(3)14-21)28-25-10-12-27-26(29-25)31-13-11-19-15-23(32-4)24(33-5)16-20(19)17-31/h8-10,12,14-16H,6-7,11,13,17H2,1-5H3,(H,27,28,29).
What are the key properties of 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 447.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 25158236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).