2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine

C21H22N6O — CID 144828637

IUPAC2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2cc(N3Cc4ccc(OC)cc4C3)nc(C)n2)ccc1N
InChIInChI=1S/C21H22N6O/c1-13-24-20(26-17-4-6-19(23)15(7-17)10-22)9-21(25-13)27-11-14-3-5-18(28-2)8-16(14)12-27/h3-10,22H,11-12,23H2,1-2H3,(H,24,25,26)/b22-10+
InChIKeyGSRIDFNEJZYGCS-LSHDLFTRSA-N
MW374.45 g/mol
LogP3.64
Rot. Bonds5

About 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine

2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine (PubChem CID 144828637) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
PubChem CID144828637
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2cc(N3Cc4ccc(OC)cc4C3)nc(C)n2)ccc1N
InChIInChI=1S/C21H22N6O/c1-13-24-20(26-17-4-6-19(23)15(7-17)10-22)9-21(25-13)27-11-14-3-5-18(28-2)8-16(14)12-27/h3-10,22H,11-12,23H2,1-2H3,(H,24,25,26)/b22-10+
InChIKeyGSRIDFNEJZYGCS-LSHDLFTRSA-N
XLogP3.64
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methanimidoyl-4-methoxyaniline
CID 91224663
N-(4-methoxyphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868530
2-(6-methoxy-2-methylpyrimidin-4-yl)-1,3-dihydroisoindol-5-amine
CID 66333890
2-(2,6-dimethylpyrimidin-4-yl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 56819735
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 112875084
N-(3-methoxyphenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112874751
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123207522
N-(5-cyclobutyl-2-methanimidoylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 138550142
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873895
2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
CID 167157728

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine (CID 144828637) is 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2cc(N3Cc4ccc(OC)cc4C3)nc(C)n2)ccc1N.
What is the InChIKey of 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
The InChIKey is GSRIDFNEJZYGCS-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H22N6O/c1-13-24-20(26-17-4-6-19(23)15(7-17)10-22)9-21(25-13)27-11-14-3-5-18(28-2)8-16(14)12-27/h3-10,22H,11-12,23H2,1-2H3,(H,24,25,26)/b22-10+.
What are the key properties of 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine?
2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine has a molecular weight of 374.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-N-[6-(5-methoxy-1,3-dihydroisoindol-2-yl)-2-methylpyrimidin-4-yl]benzene-1,4-diamine is sourced from PubChem (CID 144828637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).