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

C16H18ClFN4O — CID 146193712

IUPAC4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(F)ccc2Cl)nc(N)n1
InChIInChI=1S/C16H18ClFN4O/c1-10-7-15(21-16(19)20-10)22-5-2-6-23-9-14(22)12-8-11(18)3-4-13(12)17/h3-4,7-8,14H,2,5-6,9H2,1H3,(H2,19,20,21)
InChIKeyCBODAGMOHRCCAC-UHFFFAOYSA-N
MW336.80 g/mol
LogP3.13
Rot. Bonds2

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

4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193712) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146193712
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2cc(F)ccc2Cl)nc(N)n1
InChIInChI=1S/C16H18ClFN4O/c1-10-7-15(21-16(19)20-10)22-5-2-6-23-9-14(22)12-8-11(18)3-4-13(12)17/h3-4,7-8,14H,2,5-6,9H2,1H3,(H2,19,20,21)
InChIKeyCBODAGMOHRCCAC-UHFFFAOYSA-N
XLogP3.13
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146193712) is 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2cc(F)ccc2Cl)nc(N)n1.
What is the InChIKey of 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is CBODAGMOHRCCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-10-7-15(21-16(19)20-10)22-5-2-6-23-9-14(22)12-8-11(18)3-4-13(12)17/h3-4,7-8,14H,2,5-6,9H2,1H3,(H2,19,20,21).
What are the key properties of 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 336.80 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-5-fluorophenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).