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

C23H24Cl2N6O2 — CID 6538998

IUPAC2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C23H24Cl2N6O2/c1-30(2)14-18(32)15-33-19-6-4-17(5-7-19)28-23-27-11-9-22(29-23)31(12-10-26)21-13-16(24)3-8-20(21)25/h3-9,11,13,18,32H,12,14-15H2,1-2H3,(H,27,28,29)
InChIKeyXOZQJBAUFVCEOP-UHFFFAOYSA-N
MW487.39 g/mol
LogP4.49
Rot. Bonds10

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

2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile (PubChem CID 6538998) has the molecular formula C23H24Cl2N6O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
PubChem CID6538998
Molecular FormulaC23H24Cl2N6O2
Molecular Weight487.39 g/mol
Exact Mass486.13
IUPAC Name2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile
SMILESCN(C)CC(O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C23H24Cl2N6O2/c1-30(2)14-18(32)15-33-19-6-4-17(5-7-19)28-23-27-11-9-22(29-23)31(12-10-26)21-13-16(24)3-8-20(21)25/h3-9,11,13,18,32H,12,14-15H2,1-2H3,(H,27,28,29)
InChIKeyXOZQJBAUFVCEOP-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'}

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Related Compounds

1-[4-[[4-[2,5-dichloro-N-(4,4,4-trifluorobutyl)anilino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 6539002
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-(dimethylamino)-3-[4-[[4-[2-fluoro-5-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 6538997
4-anilino-2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidine-5-carboxylic acid
CID 18186473
1-[4-[(4-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336503
4-chloro-N-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-1H-pyrrole-2-carboxamide
CID 71914612
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336516
1-[4-[[4-anilino-5-(ethoxymethyl)pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol;dihydrochloride
CID 18186500
N-[4-[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 51725544
N-[4-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxypropoxy]phenyl]acetamide
CID 51725545
2-N-(3,4-dichlorophenyl)-4-N-methyl-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112895691
1-(dimethylamino)-3-[4-[[4-(7-morpholin-4-yl-6H-pyrazolo[1,5-b]diazepin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
CID 142885726

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
The IUPAC name of 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile (CID 6538998) is 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile.
What is the SMILES notation for 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
The canonical SMILES for 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile is CN(C)CC(O)COc1ccc(Nc2nccc(N(CC#N)c3cc(Cl)ccc3Cl)n2)cc1.
What is the InChIKey of 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
The InChIKey is XOZQJBAUFVCEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6O2/c1-30(2)14-18(32)15-33-19-6-4-17(5-7-19)28-23-27-11-9-22(29-23)31(12-10-26)21-13-16(24)3-8-20(21)25/h3-9,11,13,18,32H,12,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(2,5-dichloro-N-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile?
2-(2,5-dichloro-N-[2-[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-[2-[4-[3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]anilino)acetonitrile is sourced from PubChem (CID 6538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).