1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C19H18ClN5O — CID 22546451

IUPAC1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)cc3C)c2N)cc1
InChIInChI=1S/C19H18ClN5O/c1-11-9-14(20)5-8-16(11)25-19-17(21)18(22-10-23-19)24-15-6-3-13(4-7-15)12(2)26/h3-10H,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyWYMSNVHQUVSDOM-UHFFFAOYSA-N
MW367.84 g/mol
LogP4.71
Rot. Bonds5

About 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22546451) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22546451
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)cc3C)c2N)cc1
InChIInChI=1S/C19H18ClN5O/c1-11-9-14(20)5-8-16(11)25-19-17(21)18(22-10-23-19)24-15-6-3-13(4-7-15)12(2)26/h3-10H,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyWYMSNVHQUVSDOM-UHFFFAOYSA-N
XLogP4.71
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

4-N-(4-chloro-2-methylphenyl)-6-N-(3,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 22546140
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
N'-[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22546471
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242
1-[4-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22545200
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 22546092
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
4-N-(4-chloro-2-methylphenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22546443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 22546451) is 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ncnc(Nc3ccc(Cl)cc3C)c2N)cc1.
What is the InChIKey of 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is WYMSNVHQUVSDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-11-9-14(20)5-8-16(11)25-19-17(21)18(22-10-23-19)24-15-6-3-13(4-7-15)12(2)26/h3-10H,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 367.84 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22546451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).