4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

C24H21N5S — CID 166627747

IUPAC4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1csc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIInChI=1S/C24H21N5S/c1-15-10-21(30-14-15)19-11-16(2)23(17(3)12-19)28-22-8-9-26-24(29-22)27-20-6-4-18(13-25)5-7-20/h4-12,14H,1-3H3,(H2,26,27,28,29)
InChIKeyKBXHGWUAPJBCDV-UHFFFAOYSA-N
MW411.53 g/mol
LogP6.49
Rot. Bonds5

About 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 166627747) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID166627747
Molecular FormulaC24H21N5S
Molecular Weight411.53 g/mol
Exact Mass411.15
IUPAC Name4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1csc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1
InChIInChI=1S/C24H21N5S/c1-15-10-21(30-14-15)19-11-16(2)23(17(3)12-19)28-22-8-9-26-24(29-22)27-20-6-4-18(13-25)5-7-20/h4-12,14H,1-3H3,(H2,26,27,28,29)
InChIKeyKBXHGWUAPJBCDV-UHFFFAOYSA-N
XLogP6.49
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 166627747) is 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is Cc1csc(-c2cc(C)c(Nc3ccnc(Nc4ccc(C#N)cc4)n3)c(C)c2)c1.
What is the InChIKey of 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is KBXHGWUAPJBCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-15-10-21(30-14-15)19-11-16(2)23(17(3)12-19)28-22-8-9-26-24(29-22)27-20-6-4-18(13-25)5-7-20/h4-12,14H,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 411.53 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2,6-dimethyl-4-(4-methylthiophen-2-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 166627747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).