4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C18H13Cl2N5 — CID 112932222

IUPAC4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2cc(Cl)cc(Cl)c2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H13Cl2N5/c1-11-6-17(23-16-8-13(19)7-14(20)9-16)25-18(22-11)24-15-4-2-12(10-21)3-5-15/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyMMKPJORMJADEMO-UHFFFAOYSA-N
MW370.24 g/mol
LogP5.45
Rot. Bonds4

About 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112932222) has the molecular formula C18H13Cl2N5 and a molecular weight of 370.24 g/mol. Its IUPAC name is 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112932222
Molecular FormulaC18H13Cl2N5
Molecular Weight370.24 g/mol
Exact Mass369.05
IUPAC Name4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2cc(Cl)cc(Cl)c2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C18H13Cl2N5/c1-11-6-17(23-16-8-13(19)7-14(20)9-16)25-18(22-11)24-15-4-2-12(10-21)3-5-15/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyMMKPJORMJADEMO-UHFFFAOYSA-N
XLogP5.45
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.24
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930011
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
4-[[4-(2,3-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932246
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
4-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112932340
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
1-N-(2-chloro-6-methylpyrimidin-4-yl)-4-N-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
CID 108777581

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112932222) is 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2cc(Cl)cc(Cl)c2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MMKPJORMJADEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5/c1-11-6-17(23-16-8-13(19)7-14(20)9-16)25-18(22-11)24-15-4-2-12(10-21)3-5-15/h2-9H,1H3,(H2,22,23,24,25).
What are the key properties of 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 370.24 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112932222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).