4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

C20H19N5O — CID 112930987

IUPAC4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C)cc1Nc1cc(C)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5O/c1-13-4-9-18(26-3)17(10-13)24-19-11-14(2)22-20(25-19)23-16-7-5-15(12-21)6-8-16/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyOPOLUAHFCHGOMM-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.46
Rot. Bonds5

About 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112930987) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112930987
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C)cc1Nc1cc(C)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5O/c1-13-4-9-18(26-3)17(10-13)24-19-11-14(2)22-20(25-19)23-16-7-5-15(12-21)6-8-16/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyOPOLUAHFCHGOMM-UHFFFAOYSA-N
XLogP4.46
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(4-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930399
2-(2-methoxy-5-methylanilino)-6-methylpyridine-4-carbonitrile
CID 114765717
2-(4-cyanoanilino)-N-(2-methoxy-5-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337704
4-N-(2,5-dimethoxyphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930724
3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
4-N-(2-methoxy-5-methylphenyl)-6-methyl-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112927111
4-N-(2,5-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928075
2-N-(3,4-dimethoxyphenyl)-6-methyl-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927358
4-N-(2-methoxy-5-methylphenyl)-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112877102
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-N-(2,5-dimethoxyphenyl)-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928330

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112930987) is 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is COc1ccc(C)cc1Nc1cc(C)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is OPOLUAHFCHGOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-13-4-9-18(26-3)17(10-13)24-19-11-14(2)22-20(25-19)23-16-7-5-15(12-21)6-8-16/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112930987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).