2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile

C20H18ClN5O — CID 118908068

IUPAC2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile
SMILESCOc1ccc(C)c(Nc2ncc(Cl)c(Nc3cccc(CC#N)c3)n2)c1
InChIInChI=1S/C20H18ClN5O/c1-13-6-7-16(27-2)11-18(13)25-20-23-12-17(21)19(26-20)24-15-5-3-4-14(10-15)8-9-22/h3-7,10-12H,8H2,1-2H3,(H2,23,24,25,26)
InChIKeySNKNAHOAMFFCOW-UHFFFAOYSA-N
MW379.85 g/mol
LogP5.00
Rot. Bonds6

About 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile

2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile (PubChem CID 118908068) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile
PubChem CID118908068
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile
SMILESCOc1ccc(C)c(Nc2ncc(Cl)c(Nc3cccc(CC#N)c3)n2)c1
InChIInChI=1S/C20H18ClN5O/c1-13-6-7-16(27-2)11-18(13)25-20-23-12-17(21)19(26-20)24-15-5-3-4-14(10-15)8-9-22/h3-7,10-12H,8H2,1-2H3,(H2,23,24,25,26)
InChIKeySNKNAHOAMFFCOW-UHFFFAOYSA-N
XLogP5.00
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile with MolForge

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Related Compounds

[3-[[5-chloro-4-[2-(3-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]methanol
CID 58467923
5-chloro-4-N-[3-(3-methoxyphenyl)propyl]-2-N-phenylpyrimidine-2,4-diamine
CID 173107816
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
5-chloro-4-N-[(3-methoxyphenyl)methyl]-2-N-(1H-pyrazol-4-yl)pyrimidine-2,4-diamine
CID 141388735
5-chloro-2-hydrazinyl-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 80918932
N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 156831783
4,6-dichloro-N-(5-methoxy-2-methylphenyl)pyrimidin-2-amine
CID 86045530
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
[3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]phenyl]methyl methanesulfonate
CID 163974561
5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 68622170
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile?
The IUPAC name of 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile (CID 118908068) is 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile is COc1ccc(C)c(Nc2ncc(Cl)c(Nc3cccc(CC#N)c3)n2)c1.
What is the InChIKey of 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile?
The InChIKey is SNKNAHOAMFFCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-13-6-7-16(27-2)11-18(13)25-20-23-12-17(21)19(26-20)24-15-5-3-4-14(10-15)8-9-22/h3-7,10-12H,8H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile?
2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile has a molecular weight of 379.85 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-2-(5-methoxy-2-methylanilino)pyrimidin-4-yl]amino]phenyl]acetonitrile is sourced from PubChem (CID 118908068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).