1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine

C24H29N5 — CID 112873889

IUPAC1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2cc(N3CCc4ccccc4C3)nc(C)n2)cc1
InChIInChI=1S/C24H29N5/c1-4-28(5-2)22-12-10-21(11-13-22)27-23-16-24(26-18(3)25-23)29-15-14-19-8-6-7-9-20(19)17-29/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26,27)
InChIKeyVWDPIIREBBYNLY-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.94
Rot. Bonds6

About 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 112873889) has the molecular formula C24H29N5 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID112873889
Molecular FormulaC24H29N5
Molecular Weight387.53 g/mol
Exact Mass387.24
IUPAC Name1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2cc(N3CCc4ccccc4C3)nc(C)n2)cc1
InChIInChI=1S/C24H29N5/c1-4-28(5-2)22-12-10-21(11-13-22)27-23-16-24(26-18(3)25-23)29-15-14-19-8-6-7-9-20(19)17-29/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26,27)
InChIKeyVWDPIIREBBYNLY-UHFFFAOYSA-N
XLogP4.94
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,5-dimethylphenyl)-2-methylpyrimidin-4-amine
CID 112873848
N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873895
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylpyrimidin-4-amine
CID 80767695
N-(2-bromophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873893
N-(2,6-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873908
N-tert-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873827
1-N-(2,6-dimethylpyrimidin-4-yl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 22695662
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112870536
2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
4-N-[4-(diethylamino)phenyl]-2-methylpyrimidine-4,6-diamine
CID 80828137
6-N-[4-(diethylamino)phenyl]-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877193
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109371660

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 112873889) is 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2cc(N3CCc4ccccc4C3)nc(C)n2)cc1.
What is the InChIKey of 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is VWDPIIREBBYNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5/c1-4-28(5-2)22-12-10-21(11-13-22)27-23-16-24(26-18(3)25-23)29-15-14-19-8-6-7-9-20(19)17-29/h6-13,16H,4-5,14-15,17H2,1-3H3,(H,25,26,27).
What are the key properties of 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 387.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 112873889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).