1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone

C13H14ClN5O — CID 155456982

IUPAC1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccnc1N(C)C
InChIInChI=1S/C13H14ClN5O/c1-8(20)9-7-16-13(14)18-11(9)17-10-5-4-6-15-12(10)19(2)3/h4-7H,1-3H3,(H,16,17,18)
InChIKeyGTNNEDRGZAAZFL-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.54
Rot. Bonds4

About 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone

1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone (PubChem CID 155456982) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone
PubChem CID155456982
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccnc1N(C)C
InChIInChI=1S/C13H14ClN5O/c1-8(20)9-7-16-13(14)18-11(9)17-10-5-4-6-15-12(10)19(2)3/h4-7H,1-3H3,(H,16,17,18)
InChIKeyGTNNEDRGZAAZFL-UHFFFAOYSA-N
XLogP2.54
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone (CID 155456982) is 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cl)nc1Nc1cccnc1N(C)C.
What is the InChIKey of 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is GTNNEDRGZAAZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-8(20)9-7-16-13(14)18-11(9)17-10-5-4-6-15-12(10)19(2)3/h4-7H,1-3H3,(H,16,17,18).
What are the key properties of 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone?
1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 291.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-(dimethylamino)-3-pyridinyl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 155456982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).