2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone

C22H23N5O — CID 112848751

IUPAC2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(Nc2ccc(N(C)C)cc2)cc(C(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C22H23N5O/c1-15-23-19(22(28)27-13-12-16-6-4-5-7-20(16)27)14-21(24-15)25-17-8-10-18(11-9-17)26(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyNGMVCAXJXGIFFD-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.80
Rot. Bonds4

About 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone

2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone (PubChem CID 112848751) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone
PubChem CID112848751
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone
SMILESCc1nc(Nc2ccc(N(C)C)cc2)cc(C(=O)N2CCc3ccccc32)n1
InChIInChI=1S/C22H23N5O/c1-15-23-19(22(28)27-13-12-16-6-4-5-7-20(16)27)14-21(24-15)25-17-8-10-18(11-9-17)26(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,24,25)
InChIKeyNGMVCAXJXGIFFD-UHFFFAOYSA-N
XLogP3.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.80
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-chloro-4-methylanilino)-2-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 112848726
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 112848727
2,3-dihydroindol-1-yl-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]methanone
CID 112848714
[6-(3-chloro-4-fluoroanilino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112848812
[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109360860
2,3-dihydroindol-1-yl-[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]methanone
CID 109371243
1-[4-[[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 109356633
2,3-dihydroindol-1-yl-[6-(furan-2-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109367986
4-(2,3-dihydroindole-1-carbonyl)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109091571
[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 112848635
3,4-dihydro-1H-isoquinolin-2-yl-[6-[4-(dimethylamino)anilino]pyrimidin-4-yl]methanone
CID 109350819
2,3-dihydroindol-1-yl-[5-(3,5-dimethylanilino)pyrazin-2-yl]methanone
CID 109290400

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone (CID 112848751) is 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone is Cc1nc(Nc2ccc(N(C)C)cc2)cc(C(=O)N2CCc3ccccc32)n1.
What is the InChIKey of 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone?
The InChIKey is NGMVCAXJXGIFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15-23-19(22(28)27-13-12-16-6-4-5-7-20(16)27)14-21(24-15)25-17-8-10-18(11-9-17)26(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,24,25).
What are the key properties of 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone?
2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone has a molecular weight of 373.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-[6-[4-(dimethylamino)anilino]-2-methylpyrimidin-4-yl]methanone is sourced from PubChem (CID 112848751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).