4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol

C19H15ClFN5O2 — CID 22060325

IUPAC4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC=CO4)n2)cc(Cl)c1O
InChIInChI=1S/C19H15ClFN5O2/c1-10-6-12(7-13(20)17(10)27)25-19-23-9-14(21)18(26-19)24-11-2-3-16-15(8-11)22-4-5-28-16/h2-9,22,27H,1H3,(H2,23,24,25,26)
InChIKeyCGQBPBMEEMFION-UHFFFAOYSA-N
MW399.81 g/mol
LogP5.05
Rot. Bonds4

About 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol

4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol (PubChem CID 22060325) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol.

Molecular Properties

Compound Name4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
PubChem CID22060325
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC=CO4)n2)cc(Cl)c1O
InChIInChI=1S/C19H15ClFN5O2/c1-10-6-12(7-13(20)17(10)27)25-19-23-9-14(21)18(26-19)24-11-2-3-16-15(8-11)22-4-5-28-16/h2-9,22,27H,1H3,(H2,23,24,25,26)
InChIKeyCGQBPBMEEMFION-UHFFFAOYSA-N
XLogP5.05
TPSA91.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.81
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
The IUPAC name of 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol (CID 22060325) is 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol.
What is the SMILES notation for 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
The canonical SMILES for 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol is Cc1cc(Nc2ncc(F)c(Nc3ccc4c(c3)NC=CO4)n2)cc(Cl)c1O.
What is the InChIKey of 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
The InChIKey is CGQBPBMEEMFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c1-10-6-12(7-13(20)17(10)27)25-19-23-9-14(21)18(26-19)24-11-2-3-16-15(8-11)22-4-5-28-16/h2-9,22,27H,1H3,(H2,23,24,25,26).
What are the key properties of 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol has a molecular weight of 399.81 g/mol, XLogP of 5.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4H-1,4-benzoxazin-6-ylamino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol is sourced from PubChem (CID 22060325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).