5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride

C17H15Cl2FN4O — CID 44532566

IUPAC5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
SMILESCc1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1O.Cl
InChIInChI=1S/C17H14ClFN4O.ClH/c1-10-2-3-12(9-15(10)24)21-16-6-7-20-17(23-16)22-11-4-5-14(19)13(18)8-11;/h2-9,24H,1H3,(H2,20,21,22,23);1H
InChIKeyKAUCOINNMDCCPX-UHFFFAOYSA-N
MW381.24 g/mol
LogP5.19
Rot. Bonds4

About 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride

5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride (PubChem CID 44532566) has the molecular formula C17H15Cl2FN4O and a molecular weight of 381.24 g/mol. Its IUPAC name is 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride.

Molecular Properties

Compound Name5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
PubChem CID44532566
Molecular FormulaC17H15Cl2FN4O
Molecular Weight381.24 g/mol
Exact Mass380.06
IUPAC Name5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride
SMILESCc1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1O.Cl
InChIInChI=1S/C17H14ClFN4O.ClH/c1-10-2-3-12(9-15(10)24)21-16-6-7-20-17(23-16)22-11-4-5-14(19)13(18)8-11;/h2-9,24H,1H3,(H2,20,21,22,23);1H
InChIKeyKAUCOINNMDCCPX-UHFFFAOYSA-N
XLogP5.19
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.24
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
The IUPAC name of 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride (CID 44532566) is 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride.
What is the SMILES notation for 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
The canonical SMILES for 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride is Cc1ccc(Nc2ccnc(Nc3ccc(F)c(Cl)c3)n2)cc1O.Cl.
What is the InChIKey of 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
The InChIKey is KAUCOINNMDCCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O.ClH/c1-10-2-3-12(9-15(10)24)21-16-6-7-20-17(23-16)22-11-4-5-14(19)13(18)8-11;/h2-9,24H,1H3,(H2,20,21,22,23);1H.
What are the key properties of 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride?
5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride has a molecular weight of 381.24 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-methylphenol;hydrochloride is sourced from PubChem (CID 44532566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).