2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol

C22H21Cl2FN6O2 — CID 91111915

IUPAC2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H21Cl2FN6O2/c1-13-3-2-4-16(23)19(13)28-15-9-14(20(32)17(24)10-15)11-27-30-22-26-12-18(25)21(29-22)31-5-7-33-8-6-31/h2-4,9-10,12,28,32H,5-8,11H2,1H3/b30-27+
InChIKeyYBSDARDRYCGPOP-KDJFERLWSA-N
MW491.35 g/mol
LogP5.80
Rot. Bonds6

About 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol

2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (PubChem CID 91111915) has the molecular formula C22H21Cl2FN6O2 and a molecular weight of 491.35 g/mol. Its IUPAC name is 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
PubChem CID91111915
Molecular FormulaC22H21Cl2FN6O2
Molecular Weight491.35 g/mol
Exact Mass490.11
IUPAC Name2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol
SMILESCc1cccc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H21Cl2FN6O2/c1-13-3-2-4-16(23)19(13)28-15-9-14(20(32)17(24)10-15)11-27-30-22-26-12-18(25)21(29-22)31-5-7-33-8-6-31/h2-4,9-10,12,28,32H,5-8,11H2,1H3/b30-27+
InChIKeyYBSDARDRYCGPOP-KDJFERLWSA-N
XLogP5.80
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.35
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-[[5-fluoro-2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
CID 11569088
4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
CID 22060325
2-chloro-5-fluoro-N4-(3-chloro-4-hydroxy-5-methylphenyl)-4-pyrimidineamine
CID 22060371
N4-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N2-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060660
N4-(3-tert-butylphenyl)-N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22060685
N2-(2-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N4-[4-[3-(N-morpholinyl)propyl]oxyphenyl]-2,4-pyrimidinediamine
CID 22060776
N2-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-N4-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060815
2-Chloro-4-[[5-fluoro-2-[3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenol
CID 22060985
N2,N4-bis-(3-chloro-4-hydroxy-5-methylphenyl)-5-fluoro-2,4-pyrimidinediamine
CID 22061053
2-Chloro-4-[[5-fluoro-4-[4-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-2-yl]amino]-6-methylphenol
CID 22061090
2-[3-chloro-5-[4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
CID 58876974
2-Chloro-6-[[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinyl]methyl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]phenol
CID 58877088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The IUPAC name of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol (CID 91111915) is 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol.
What is the SMILES notation for 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The canonical SMILES for 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is Cc1cccc(Cl)c1Nc1cc(Cl)c(O)c(C/N=N/c2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
The InChIKey is YBSDARDRYCGPOP-KDJFERLWSA-N. The full InChI is InChI=1S/C22H21Cl2FN6O2/c1-13-3-2-4-16(23)19(13)28-15-9-14(20(32)17(24)10-15)11-27-30-22-26-12-18(25)21(29-22)31-5-7-33-8-6-31/h2-4,9-10,12,28,32H,5-8,11H2,1H3/b30-27+.
What are the key properties of 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol?
2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol has a molecular weight of 491.35 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-chloro-6-methylanilino)-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]phenol is sourced from PubChem (CID 91111915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).