4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C19H18N4O3S — CID 52950190

IUPAC4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCC4)n2)c1
InChIInChI=1S/C19H18N4O3S/c1-27(24,25)15-6-3-5-14(12-15)21-19-20-10-8-17(23-19)22-16-7-2-4-13-9-11-26-18(13)16/h2-8,10,12H,9,11H2,1H3,(H2,20,21,22,23)
InChIKeyQAUBUHQKFKUNIZ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.30
Rot. Bonds5

About 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 52950190) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID52950190
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCC4)n2)c1
InChIInChI=1S/C19H18N4O3S/c1-27(24,25)15-6-3-5-14(12-15)21-19-20-10-8-17(23-19)22-16-7-2-4-13-9-11-26-18(13)16/h2-8,10,12H,9,11H2,1H3,(H2,20,21,22,23)
InChIKeyQAUBUHQKFKUNIZ-UHFFFAOYSA-N
XLogP3.30
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-(4-(Methylsulfonyl)benzylamino)phenyl)-6-(2,3-dihydrobenzofuran-2-yl)pyrimidine-2,4-diamine
CID 44409763
N4-(benzofuran-7-yl)-N2-(3-(methylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 52947016
N4-(benzo[d][1,3]dioxol-4-yl)-N2-(3-(methylsulfonyl)phenyl)pyrimidine-2,4-diamine
CID 52949373
3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 57855560
3-[[5-Fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139410430
4-(2-methoxyphenyl)-N-(3-methylsulfonylphenyl)pyrimidin-2-amine
CID 49830632
US10100019, Example 4
CID 122629183
US10100019, Example 13
CID 122629219
3-[[4-[4-(2-Aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 134138404
4-[4-(2-aminophenoxy)phenyl]-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 134145999
4-[[4-[4-[2-(Dimethylamino)ethoxy]phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 134149926
US10100019, Example 41
CID 122629190

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 52950190) is 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCC4)n2)c1.
What is the InChIKey of 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is QAUBUHQKFKUNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-27(24,25)15-6-3-5-14(12-15)21-19-20-10-8-17(23-19)22-16-7-2-4-13-9-11-26-18(13)16/h2-8,10,12H,9,11H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 382.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1-benzofuran-7-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 52950190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).