2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide

C22H20ClN5O — CID 24961036

IUPAC2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21
InChIInChI=1S/C22H20ClN5O/c1-27(2)21(29)14-28-12-10-18-17(7-4-8-20(18)28)19-9-11-24-22(26-19)25-16-6-3-5-15(23)13-16/h3-13H,14H2,1-2H3,(H,24,25,26)
InChIKeyZJLDAAGUXBCLOI-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.58
Rot. Bonds5

About 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide

2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 24961036) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide
PubChem CID24961036
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cn1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21
InChIInChI=1S/C22H20ClN5O/c1-27(2)21(29)14-28-12-10-18-17(7-4-8-20(18)28)19-9-11-24-22(26-19)25-16-6-3-5-15(23)13-16/h3-13H,14H2,1-2H3,(H,24,25,26)
InChIKeyZJLDAAGUXBCLOI-UHFFFAOYSA-N
XLogP4.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 24961390
2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]propanamide
CID 91243495
4-[1-(2-ethoxyprop-2-enyl)indol-4-yl]-N-(3-methylphenyl)pyrimidin-2-amine
CID 143712206
4-(2-chloro-3-methyl-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990163
N-(3-chlorophenyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-amine
CID 11957767
N'-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-3-methyl-2-pyridinyl]-N,N'-dimethylpropane-1,3-diamine
CID 24990525
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
CID 174614684
4-(3-amino-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 24990162
N-(3-chlorophenyl)-4-(3-methylimidazol-4-yl)pyrimidin-2-amine
CID 22273498
N-(3-chlorophenyl)-4-[2-(3-imidazol-1-ylpropylamino)-3-methyl-4-pyridinyl]pyrimidin-2-amine
CID 24991254
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethane-1,2-diamine
CID 24986837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide (CID 24961036) is 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)Cn1ccc2c(-c3ccnc(Nc4cccc(Cl)c4)n3)cccc21.
What is the InChIKey of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is ZJLDAAGUXBCLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-27(2)21(29)14-28-12-10-18-17(7-4-8-20(18)28)19-9-11-24-22(26-19)25-16-6-3-5-15(23)13-16/h3-13H,14H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide?
2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 405.89 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chloroanilino)pyrimidin-4-yl]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 24961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).