4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

C21H18N8O — CID 171436833

IUPAC4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H18N8O/c1-29-13-24-20(28-29)16-4-3-5-17(19(16)30-2)26-18-10-11-23-21(27-18)25-15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,25,26,27)
InChIKeySQZINELALAPYBP-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.64
Rot. Bonds6

About 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 171436833) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID171436833
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cccc1-c1ncn(C)n1
InChIInChI=1S/C21H18N8O/c1-29-13-24-20(28-29)16-4-3-5-17(19(16)30-2)26-18-10-11-23-21(27-18)25-15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,25,26,27)
InChIKeySQZINELALAPYBP-UHFFFAOYSA-N
XLogP3.64
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
6-[[5-acetyl-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-3-carbonitrile
CID 162355187
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
6-[[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]amino]pyridine-2-carbonitrile
CID 155279392
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile (CID 171436833) is 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is COc1c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)cccc1-c1ncn(C)n1.
What is the InChIKey of 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SQZINELALAPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c1-29-13-24-20(28-29)16-4-3-5-17(19(16)30-2)26-18-10-11-23-21(27-18)25-15-8-6-14(12-22)7-9-15/h3-11,13H,1-2H3,(H2,23,25,26,27).
What are the key properties of 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 398.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 171436833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).