4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C16H19ClFN5O — CID 146193624

IUPAC4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(N)c(F)cc2Cl)nc(N)n1
InChIInChI=1S/C16H19ClFN5O/c1-9-5-15(22-16(20)21-9)23-3-2-4-24-8-14(23)10-6-13(19)12(18)7-11(10)17/h5-7,14H,2-4,8,19H2,1H3,(H2,20,21,22)
InChIKeyCNJVQUKZAGOFFF-UHFFFAOYSA-N
MW351.81 g/mol
LogP2.71
Rot. Bonds2

About 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193624) has the molecular formula C16H19ClFN5O and a molecular weight of 351.81 g/mol. Its IUPAC name is 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146193624
Molecular FormulaC16H19ClFN5O
Molecular Weight351.81 g/mol
Exact Mass351.13
IUPAC Name4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(N)c(F)cc2Cl)nc(N)n1
InChIInChI=1S/C16H19ClFN5O/c1-9-5-15(22-16(20)21-9)23-3-2-4-24-8-14(23)10-6-13(19)12(18)7-11(10)17/h5-7,14H,2-4,8,19H2,1H3,(H2,20,21,22)
InChIKeyCNJVQUKZAGOFFF-UHFFFAOYSA-N
XLogP2.71
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146193624) is 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2cc(N)c(F)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is CNJVQUKZAGOFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O/c1-9-5-15(22-16(20)21-9)23-3-2-4-24-8-14(23)10-6-13(19)12(18)7-11(10)17/h5-7,14H,2-4,8,19H2,1H3,(H2,20,21,22).
What are the key properties of 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 351.81 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-2-chloro-4-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).