2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide

C26H30N6O2 — CID 11852117

IUPAC2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
SMILESCc1cccc(C)c1C(=O)Nc1cnc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)nc1
InChIInChI=1S/C26H30N6O2/c1-18-6-5-7-19(2)23(18)25(34)30-22-16-28-26(29-17-22)31-21-10-8-20(9-11-21)24(33)27-12-15-32-13-3-4-14-32/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,27,33)(H,30,34)(H,28,29,31)
InChIKeyKZPXRQBMYDYYLG-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.91
Rot. Bonds8

About 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide

2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide (PubChem CID 11852117) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
PubChem CID11852117
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide
SMILESCc1cccc(C)c1C(=O)Nc1cnc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)nc1
InChIInChI=1S/C26H30N6O2/c1-18-6-5-7-19(2)23(18)25(34)30-22-16-28-26(29-17-22)31-21-10-8-20(9-11-21)24(33)27-12-15-32-13-3-4-14-32/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,27,33)(H,30,34)(H,28,29,31)
InChIKeyKZPXRQBMYDYYLG-UHFFFAOYSA-N
XLogP3.91
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
The IUPAC name of 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide (CID 11852117) is 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide is Cc1cccc(C)c1C(=O)Nc1cnc(Nc2ccc(C(=O)NCCN3CCCC3)cc2)nc1.
What is the InChIKey of 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
The InChIKey is KZPXRQBMYDYYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-18-6-5-7-19(2)23(18)25(34)30-22-16-28-26(29-17-22)31-21-10-8-20(9-11-21)24(33)27-12-15-32-13-3-4-14-32/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,27,33)(H,30,34)(H,28,29,31).
What are the key properties of 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide?
2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)anilino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 11852117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).