4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol

C19H19Cl2N5O — CID 137148638

IUPAC4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol
SMILESCC[C@H](C)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)cc(-c2ccccn2)n1
InChIInChI=1S/C19H19Cl2N5O/c1-3-11(2)23-19-25-16(15-6-4-5-7-22-15)10-17(26-19)24-12-8-13(20)18(27)14(21)9-12/h4-11,27H,3H2,1-2H3,(H2,23,24,25,26)/t11-/m0/s1
InChIKeyIXLREQUJMMNWAN-NSHDSACASA-N
MW404.30 g/mol
LogP5.51
Rot. Bonds6

About 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol

4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol (PubChem CID 137148638) has the molecular formula C19H19Cl2N5O and a molecular weight of 404.30 g/mol. Its IUPAC name is 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol.

Molecular Properties

Compound Name4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol
PubChem CID137148638
Molecular FormulaC19H19Cl2N5O
Molecular Weight404.30 g/mol
Exact Mass403.10
IUPAC Name4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol
SMILESCC[C@H](C)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)cc(-c2ccccn2)n1
InChIInChI=1S/C19H19Cl2N5O/c1-3-11(2)23-19-25-16(15-6-4-5-7-22-15)10-17(26-19)24-12-8-13(20)18(27)14(21)9-12/h4-11,27H,3H2,1-2H3,(H2,23,24,25,26)/t11-/m0/s1
InChIKeyIXLREQUJMMNWAN-NSHDSACASA-N
XLogP5.51
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-4-[[2-(2-hydroxyethylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137061753
2,6-dichloro-4-[[2-[2-(dimethylamino)ethylamino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148651
2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137061750
4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148684
2-N-butan-2-yl-4-N-(3-chloro-4-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112909155
2,6-dichloro-4-[[2-(ethylamino)-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137161882
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208
4-chloro-2-[[2-(ethylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148603
3-N-butan-2-yl-5-N-(3-chloro-4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112940963
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 124750224

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol?
The IUPAC name of 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol (CID 137148638) is 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol.
What is the SMILES notation for 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol?
The canonical SMILES for 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol is CC[C@H](C)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)cc(-c2ccccn2)n1.
What is the InChIKey of 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol?
The InChIKey is IXLREQUJMMNWAN-NSHDSACASA-N. The full InChI is InChI=1S/C19H19Cl2N5O/c1-3-11(2)23-19-25-16(15-6-4-5-7-22-15)10-17(26-19)24-12-8-13(20)18(27)14(21)9-12/h4-11,27H,3H2,1-2H3,(H2,23,24,25,26)/t11-/m0/s1.
What are the key properties of 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol?
4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol has a molecular weight of 404.30 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol is sourced from PubChem (CID 137148638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).