2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile

C23H24Cl2N6O2 — CID 6538981

IUPAC2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
SMILESCN(C)CC(O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIInChI=1S/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29)
InChIKeyUHPKVNVPEONGAY-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.49
Rot. Bonds10

About 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile

2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile (PubChem CID 6538981) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
PubChem CID6538981
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC Name2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
SMILESCN(C)CC(O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1
InChIInChI=1S/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29)
InChIKeyUHPKVNVPEONGAY-UHFFFAOYSA-N
XLogP4.49
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile 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 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
The IUPAC name of 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile (CID 6538981) is 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile.
What is the SMILES notation for 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
The canonical SMILES for 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile is CN(C)CC(O)COc1ccc(Nc2cc(N(CC#N)c3cc(Cl)ccc3Cl)ncn2)cc1.
What is the InChIKey of 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
The InChIKey is UHPKVNVPEONGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2/c1-30(2)13-18(32)14-33-19-6-4-17(5-7-19)29-22-12-23(28-15-27-22)31(10-9-26)21-11-16(24)3-8-20(21)25/h3-8,11-12,15,18,32H,10,13-14H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile has a molecular weight of 487.39 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-N-[6-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile is sourced from PubChem (CID 6538981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).